11H-benzo[b][1]benzazepine-2-carboxylic acid

C15H11NO2 — CID 71045756

IUPAC11H-benzo[b][1]benzazepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Nc1ccccc1C=C2
InChIInChI=1S/C15H11NO2/c17-15(18)12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-9,16H,(H,17,18)
InChIKeyBRDMVDUYEMETSW-UHFFFAOYSA-N
MW237.26 g/mol
LogP3.61
Rot. Bonds1

About 11H-benzo[b][1]benzazepine-2-carboxylic acid

11H-benzo[b][1]benzazepine-2-carboxylic acid (PubChem CID 71045756) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is 11H-benzo[b][1]benzazepine-2-carboxylic acid.

Molecular Properties

Compound Name11H-benzo[b][1]benzazepine-2-carboxylic acid
PubChem CID71045756
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name11H-benzo[b][1]benzazepine-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)Nc1ccccc1C=C2
InChIInChI=1S/C15H11NO2/c17-15(18)12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-9,16H,(H,17,18)
InChIKeyBRDMVDUYEMETSW-UHFFFAOYSA-N
XLogP3.61
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

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hexacene-2-carboxylic acid
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CID 99987374
(2E)-2-(2-chloroethylidene)tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene-5-carboxylic acid
CID 19088581
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
naphthalene-2-carboxylic acid
CID 175967775
3-phenylbenzoic acid;4-phenylbenzoic acid
CID 161256783
1H-1-benzazepine;2,2,2-trifluoroacetic acid
CID 18697798
naphthalene-2,7-dicarboxylic acid;hydrobromide
CID 175255726
oxophosphane;terephthalic acid
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benzene;benzene-1,3,5-tricarboxylic acid;carbonic acid
CID 174275338

Frequently Asked Questions

What is the IUPAC name of 11H-benzo[b][1]benzazepine-2-carboxylic acid?
The IUPAC name of 11H-benzo[b][1]benzazepine-2-carboxylic acid (CID 71045756) is 11H-benzo[b][1]benzazepine-2-carboxylic acid.
What is the SMILES notation for 11H-benzo[b][1]benzazepine-2-carboxylic acid?
The canonical SMILES for 11H-benzo[b][1]benzazepine-2-carboxylic acid is O=C(O)c1ccc2c(c1)Nc1ccccc1C=C2.
What is the InChIKey of 11H-benzo[b][1]benzazepine-2-carboxylic acid?
The InChIKey is BRDMVDUYEMETSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c17-15(18)12-8-7-11-6-5-10-3-1-2-4-13(10)16-14(11)9-12/h1-9,16H,(H,17,18).
What are the key properties of 11H-benzo[b][1]benzazepine-2-carboxylic acid?
11H-benzo[b][1]benzazepine-2-carboxylic acid has a molecular weight of 237.26 g/mol, XLogP of 3.61, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11H-benzo[b][1]benzazepine-2-carboxylic acid is sourced from PubChem (CID 71045756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).