3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

C11H13NO3 — CID 22391802

IUPAC3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESO=[N+]([O-])c1ccc2c(c1)C(O)CCCC2
InChIInChI=1S/C11H13NO3/c13-11-4-2-1-3-8-5-6-9(12(14)15)7-10(8)11/h5-7,11,13H,1-4H2
InChIKeyVWVQGAZGJUMWLL-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.35
Rot. Bonds1

About 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol

3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (PubChem CID 22391802) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.

Molecular Properties

Compound Name3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
PubChem CID22391802
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
SMILESO=[N+]([O-])c1ccc2c(c1)C(O)CCCC2
InChIInChI=1S/C11H13NO3/c13-11-4-2-1-3-8-5-6-9(12(14)15)7-10(8)11/h5-7,11,13H,1-4H2
InChIKeyVWVQGAZGJUMWLL-UHFFFAOYSA-N
XLogP2.35
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
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'}

Analyze 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-nitro-1,2,3,4-tetrahydronaphthalen-1-ol
CID 11008778
6-nitro-3,4-dihydro-2H-thiochromen-4-ol
CID 130137681
(1R)-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 55278481
N,N-dimethyl-6-nitro-2,3-dihydro-1H-inden-1-amine
CID 54164704
trans-(1S,3S)-3-[[[(1R)-7-nitro-1,2,3,4-tetrahydronaphthalen-1-yl]amino]methyl]cyclopentan-1-ol
CID 124625892
(6S)-2,3,4,6,7,8,9,10-octahydro-1H-cyclohepta[b]naphthalen-6-ol
CID 115483216
7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 91017574
1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 21338542
(1R)-1-methyl-6-nitro-2,3-dihydro-1H-inden-2-ol
CID 59952045
2-cyclopentyl-4-nitroaniline
CID 68656772
(4aS,10bS)-9-nitro-1,2,3,4,4a,5,6,10b-octahydrobenzo[f]quinoline
CID 68912616
2-methyl-6-nitro-2,3-dihydro-1H-inden-1-ol
CID 142039244

Frequently Asked Questions

What is the IUPAC name of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The IUPAC name of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol (CID 22391802) is 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol.
What is the SMILES notation for 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The canonical SMILES for 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is O=[N+]([O-])c1ccc2c(c1)C(O)CCCC2.
What is the InChIKey of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
The InChIKey is VWVQGAZGJUMWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c13-11-4-2-1-3-8-5-6-9(12(14)15)7-10(8)11/h5-7,11,13H,1-4H2.
What are the key properties of 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol?
3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol has a molecular weight of 207.23 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol is sourced from PubChem (CID 22391802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).