1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one

C70H85ClN2O10 — CID 160750161

IUPAC1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one
SMILESCC(C)(C)C(=O)Cc1ccc2c(c1)C(=O)C1CCCCC21.CC(C)(C)C(=O)Cl.Nc1ccc2c(c1)C(=O)C1CCCCC21.O=C(O)C1=CCCCC1.O=C1c2cc([N+](=O)[O-])ccc2C2CCCCC12.O=C1c2ccccc2C2CCCCC12
InChIInChI=1S/C19H24O2.C13H13NO3.C13H15NO.C13H14O.C7H10O2.C5H9ClO/c1-19(2,3)17(20)11-12-8-9-14-13-6-4-5-7-15(13)18(21)16(14)10-12;15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13;14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4(6)7/h8-10,13,15H,4-7,11H2,1-3H3;5-7,9,11H,1-4H2;5-7,9,11H,1-4,14H2;1,3,5,7,10,12H,2,4,6,8H2;4H,1-3,5H2,(H,8,9);1-3H3
InChIKeyRWSBEDUIVJCJDD-UHFFFAOYSA-N
MW1149.91 g/mol
LogP16.64
Rot. Bonds4

About 1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one

1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one (PubChem CID 160750161) has the molecular formula C70H85ClN2O10 and a molecular weight of 1149.91 g/mol. Its IUPAC name is 1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one.

Molecular Properties

Compound Name1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one
PubChem CID160750161
Molecular FormulaC70H85ClN2O10
Molecular Weight1149.91 g/mol
Exact Mass1148.59
IUPAC Name1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one
SMILESCC(C)(C)C(=O)Cc1ccc2c(c1)C(=O)C1CCCCC21.CC(C)(C)C(=O)Cl.Nc1ccc2c(c1)C(=O)C1CCCCC21.O=C(O)C1=CCCCC1.O=C1c2cc([N+](=O)[O-])ccc2C2CCCCC12.O=C1c2ccccc2C2CCCCC12
InChIInChI=1S/C19H24O2.C13H13NO3.C13H15NO.C13H14O.C7H10O2.C5H9ClO/c1-19(2,3)17(20)11-12-8-9-14-13-6-4-5-7-15(13)18(21)16(14)10-12;15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13;14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4(6)7/h8-10,13,15H,4-7,11H2,1-3H3;5-7,9,11H,1-4H2;5-7,9,11H,1-4,14H2;1,3,5,7,10,12H,2,4,6,8H2;4H,1-3,5H2,(H,8,9);1-3H3
InChIKeyRWSBEDUIVJCJDD-UHFFFAOYSA-N
XLogP16.64
TPSA208.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001149.91
LogP ≤ 516.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
The IUPAC name of 1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one (CID 160750161) is 1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one.
What is the SMILES notation for 1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
The canonical SMILES for 1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one is CC(C)(C)C(=O)Cc1ccc2c(c1)C(=O)C1CCCCC21.CC(C)(C)C(=O)Cl.Nc1ccc2c(c1)C(=O)C1CCCCC21.O=C(O)C1=CCCCC1.O=C1c2cc([N+](=O)[O-])ccc2C2CCCCC12.O=C1c2ccccc2C2CCCCC12.
What is the InChIKey of 1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
The InChIKey is RWSBEDUIVJCJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2.C13H13NO3.C13H15NO.C13H14O.C7H10O2.C5H9ClO/c1-19(2,3)17(20)11-12-8-9-14-13-6-4-5-7-15(13)18(21)16(14)10-12;15-13-11-4-2-1-3-9(11)10-6-5-8(14(16)17)7-12(10)13;14-8-5-6-10-9-3-1-2-4-11(9)13(15)12(10)7-8;14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13;8-7(9)6-4-2-1-3-5-6;1-5(2,3)4(6)7/h8-10,13,15H,4-7,11H2,1-3H3;5-7,9,11H,1-4H2;5-7,9,11H,1-4,14H2;1,3,5,7,10,12H,2,4,6,8H2;4H,1-3,5H2,(H,8,9);1-3H3.
What are the key properties of 1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one?
1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one has a molecular weight of 1149.91 g/mol, XLogP of 16.64, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,9a-hexahydrofluoren-9-one;7-amino-1,2,3,4,4a,9a-hexahydrofluoren-9-one;cyclohexene-1-carboxylic acid;7-(3,3-dimethyl-2-oxobutyl)-1,2,3,4,4a,9a-hexahydrofluoren-9-one;2,2-dimethylpropanoyl chloride;7-nitro-1,2,3,4,4a,9a-hexahydrofluoren-9-one is sourced from PubChem (CID 160750161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).