4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid

C17H13NO3 — CID 70559169

IUPAC4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NC=C2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3/c19-16-13(9-12-3-1-2-4-15(12)16)10-18-14-7-5-11(6-8-14)17(20)21/h1-8,10,18H,9H2,(H,20,21)
InChIKeyMVXLJTGGVCGVNX-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.12
Rot. Bonds3

About 4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid

4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid (PubChem CID 70559169) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid.

Molecular Properties

Compound Name4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid
PubChem CID70559169
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid
SMILESO=C(O)c1ccc(NC=C2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C17H13NO3/c19-16-13(9-12-3-1-2-4-15(12)16)10-18-14-7-5-11(6-8-14)17(20)21/h1-8,10,18H,9H2,(H,20,21)
InChIKeyMVXLJTGGVCGVNX-UHFFFAOYSA-N
XLogP3.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(4-acetylanilino)methylidene]-3,4-dihydronaphthalen-1-one
CID 40551383
4-[[(E)-(2-oxocyclohexylidene)methyl]amino]benzoic acid
CID 890959
2-[(4-methoxyanilino)methylidene]-3,4-dihydronaphthalen-1-one
CID 3567357
(2E)-2-(aminomethylidene)-3H-inden-1-one
CID 3037167
2-[(1,3-benzothiazol-2-ylamino)methylidene]-3H-inden-1-one
CID 76554065
4-[2-(1,3-dihydroinden-2-ylidene)hydrazinyl]benzoic acid
CID 9013359
2-propylidene-3H-inden-1-one
CID 131043443
(2E)-2-[(4-bromophenyl)methylidene]-3H-inden-1-one
CID 5358072
(2E)-2-[(4-phenylphenyl)methylidene]-3H-inden-1-one
CID 6251160
10-oxo-9H-anthracene-1,2,3,4-tetracarboxylic acid
CID 19860324
tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-9,10-dione
CID 606622
[(2Z)-2-(3-oxo-1H-inden-2-ylidene)ethyl] acetate
CID 14643774

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid?
The IUPAC name of 4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid (CID 70559169) is 4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid.
What is the SMILES notation for 4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid?
The canonical SMILES for 4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid is O=C(O)c1ccc(NC=C2Cc3ccccc3C2=O)cc1.
What is the InChIKey of 4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid?
The InChIKey is MVXLJTGGVCGVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c19-16-13(9-12-3-1-2-4-15(12)16)10-18-14-7-5-11(6-8-14)17(20)21/h1-8,10,18H,9H2,(H,20,21).
What are the key properties of 4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid?
4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid has a molecular weight of 279.30 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-oxo-1H-inden-2-ylidene)methylamino]benzoic acid is sourced from PubChem (CID 70559169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).