2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate

C18H21Cl2NO4 — CID 21234180

IUPAC2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate
SMILESCC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCC2(C)C(C1)C2(Cl)Cl
InChIInChI=1S/C18H21Cl2NO4/c1-16(2,12-8-9-17(3)14(10-12)18(17,19)20)25-15(22)11-4-6-13(7-5-11)21(23)24/h4-7,12,14H,8-10H2,1-3H3
InChIKeyVGQBYQSGQVNTDS-UHFFFAOYSA-N
MW386.28 g/mol
LogP5.14
Rot. Bonds4

About 2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate

2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate (PubChem CID 21234180) has the molecular formula C18H21Cl2NO4 and a molecular weight of 386.28 g/mol. Its IUPAC name is 2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate.

Molecular Properties

Compound Name2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate
PubChem CID21234180
Molecular FormulaC18H21Cl2NO4
Molecular Weight386.28 g/mol
Exact Mass385.08
IUPAC Name2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate
SMILESCC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCC2(C)C(C1)C2(Cl)Cl
InChIInChI=1S/C18H21Cl2NO4/c1-16(2,12-8-9-17(3)14(10-12)18(17,19)20)25-15(22)11-4-6-13(7-5-11)21(23)24/h4-7,12,14H,8-10H2,1-3H3
InChIKeyVGQBYQSGQVNTDS-UHFFFAOYSA-N
XLogP5.14
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis[2-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl] benzene-1,4-dicarboxylate
CID 101117206
2-nitrosopropan-2-yl 4-nitrobenzoate
CID 58488526
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
(2-cyclohexyl-2-methyl-3-oxobutyl) 4-nitrobenzoate
CID 15316620
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
2-piperidin-4-ylpropan-2-yl 2-chloro-5-nitrobenzoate
CID 155605377
[(1R,3R)-1,2,2,3-tetramethylcyclopentyl]methyl 4-nitrobenzoate
CID 7054211
2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
(3-methoxycyclobutyl) 4-nitrobenzoate
CID 118578635
[(1S,5R)-8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl] 4-nitrobenzoate
CID 11860372
2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-4-nitrobenzoate
CID 167314932
[cyclohexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 4-nitrobenzoate
CID 175035058

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate?
The IUPAC name of 2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate (CID 21234180) is 2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate.
What is the SMILES notation for 2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate?
The canonical SMILES for 2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate is CC(C)(OC(=O)c1ccc([N+](=O)[O-])cc1)C1CCC2(C)C(C1)C2(Cl)Cl.
What is the InChIKey of 2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate?
The InChIKey is VGQBYQSGQVNTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2NO4/c1-16(2,12-8-9-17(3)14(10-12)18(17,19)20)25-15(22)11-4-6-13(7-5-11)21(23)24/h4-7,12,14H,8-10H2,1-3H3.
What are the key properties of 2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate?
2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate has a molecular weight of 386.28 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dichloro-6-methyl-3-bicyclo[4.1.0]heptanyl)propan-2-yl 4-nitrobenzoate is sourced from PubChem (CID 21234180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).