1H-benzo[7]annulene-1-carboxylic acid

C12H10O2 — CID 140604884

IUPAC1H-benzo[7]annulene-1-carboxylic acid
SMILESO=C(O)C1C=CC=C2C=CC=CC=C21
InChIInChI=1S/C12H10O2/c13-12(14)11-8-4-6-9-5-2-1-3-7-10(9)11/h1-8,11H,(H,13,14)
InChIKeyPHKZSWPOWABSNC-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.24
Rot. Bonds1

About 1H-benzo[7]annulene-1-carboxylic acid

1H-benzo[7]annulene-1-carboxylic acid (PubChem CID 140604884) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1H-benzo[7]annulene-1-carboxylic acid.

Molecular Properties

Compound Name1H-benzo[7]annulene-1-carboxylic acid
PubChem CID140604884
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name1H-benzo[7]annulene-1-carboxylic acid
SMILESO=C(O)C1C=CC=C2C=CC=CC=C21
InChIInChI=1S/C12H10O2/c13-12(14)11-8-4-6-9-5-2-1-3-7-10(9)11/h1-8,11H,(H,13,14)
InChIKeyPHKZSWPOWABSNC-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-hydroxycyclopenta-2,4-diene-1-carboxylic acid
CID 174889379
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CID 87150947
6-oxocyclohexa-2,4-diene-1-carboxylic acid
CID 53400811
2-oxalocyclopenta-2,4-diene-1-carboxylic acid
CID 146361988
bicyclo[7.7.0]hexadeca-1,3,5,7,9,11,13,15-octaene
CID 54413648
6-sulfonylcyclohexa-2,4-diene-1-carboxylic acid
CID 87282734
6-sulfinylcyclohexa-2,4-diene-1-carboxylic acid
CID 88639766
2-prop-2-enylcyclopenta-2,4-diene-1-carboxylic acid
CID 101454997
bicyclo[9.1.0]dodeca-1(12),2,4,6,8,10-hexaene
CID 123639950
1-(2-acetylcyclopenta-2,4-dien-1-yl)ethanone
CID 13152392
(3aR)-3aH-cyclopenta[e]azulene
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4aH-benzo[7]annulene;(E)-but-2-enedioic acid
CID 88793370

Frequently Asked Questions

What is the IUPAC name of 1H-benzo[7]annulene-1-carboxylic acid?
The IUPAC name of 1H-benzo[7]annulene-1-carboxylic acid (CID 140604884) is 1H-benzo[7]annulene-1-carboxylic acid.
What is the SMILES notation for 1H-benzo[7]annulene-1-carboxylic acid?
The canonical SMILES for 1H-benzo[7]annulene-1-carboxylic acid is O=C(O)C1C=CC=C2C=CC=CC=C21.
What is the InChIKey of 1H-benzo[7]annulene-1-carboxylic acid?
The InChIKey is PHKZSWPOWABSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c13-12(14)11-8-4-6-9-5-2-1-3-7-10(9)11/h1-8,11H,(H,13,14).
What are the key properties of 1H-benzo[7]annulene-1-carboxylic acid?
1H-benzo[7]annulene-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzo[7]annulene-1-carboxylic acid is sourced from PubChem (CID 140604884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).