1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one

C14H17NO3 — CID 147447965

IUPAC1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
SMILESCC(=O)CC1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C14H17NO3/c1-10(16)8-11-2-4-12-6-7-14(15(17)18)9-13(12)5-3-11/h6-7,9,11H,2-5,8H2,1H3
InChIKeyDXMMOPGWVVXAMU-UHFFFAOYSA-N
MW247.29 g/mol
LogP3.07
Rot. Bonds3

About 1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one

1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one (PubChem CID 147447965) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one.

Molecular Properties

Compound Name1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
PubChem CID147447965
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one
SMILESCC(=O)CC1CCc2ccc([N+](=O)[O-])cc2CC1
InChIInChI=1S/C14H17NO3/c1-10(16)8-11-2-4-12-6-7-14(15(17)18)9-13(12)5-3-11/h6-7,9,11H,2-5,8H2,1H3
InChIKeyDXMMOPGWVVXAMU-UHFFFAOYSA-N
XLogP3.07
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-amine
CID 66694887
methyl 2-[cyclopropyl-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)amino]acetate
CID 168876708
6-nitro-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 86114706
3,3-dimethyl-7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-ium
CID 69140709
7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 23298420
1-(7-nitro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 6425473
3-methyl-8-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 10242083
tert-butyl-dimethyl-[(6-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)methoxy]silane
CID 23377906
2-(5-nitro-2,3-dihydro-1H-inden-2-yl)ethyl acetate
CID 25139339
N,N-dimethyl-2-(7-nitro-1,2,4,5-tetrahydro-3-benzazepin-3-yl)acetamide
CID 57416161
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595
(2S)-2-methyl-7-nitro-1,2,3,4-tetrahydroquinoline
CID 129394828

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one?
The IUPAC name of 1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one (CID 147447965) is 1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one.
What is the SMILES notation for 1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one?
The canonical SMILES for 1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one is CC(=O)CC1CCc2ccc([N+](=O)[O-])cc2CC1.
What is the InChIKey of 1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one?
The InChIKey is DXMMOPGWVVXAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-10(16)8-11-2-4-12-6-7-14(15(17)18)9-13(12)5-3-11/h6-7,9,11H,2-5,8H2,1H3.
What are the key properties of 1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one?
1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one has a molecular weight of 247.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl)propan-2-one is sourced from PubChem (CID 147447965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).