5-amino-2-(3-aminoprop-1-enyl)benzoic acid

C10H12N2O2 — CID 169463944

IUPAC5-amino-2-(3-aminoprop-1-enyl)benzoic acid
SMILESNCC=Cc1ccc(N)cc1C(=O)O
InChIInChI=1S/C10H12N2O2/c11-5-1-2-7-3-4-8(12)6-9(7)10(13)14/h1-4,6H,5,11-12H2,(H,13,14)
InChIKeyPKJKJSDMPJHUBU-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.94
Rot. Bonds3

About 5-amino-2-(3-aminoprop-1-enyl)benzoic acid

5-amino-2-(3-aminoprop-1-enyl)benzoic acid (PubChem CID 169463944) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 5-amino-2-(3-aminoprop-1-enyl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-(3-aminoprop-1-enyl)benzoic acid
PubChem CID169463944
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name5-amino-2-(3-aminoprop-1-enyl)benzoic acid
SMILESNCC=Cc1ccc(N)cc1C(=O)O
InChIInChI=1S/C10H12N2O2/c11-5-1-2-7-3-4-8(12)6-9(7)10(13)14/h1-4,6H,5,11-12H2,(H,13,14)
InChIKeyPKJKJSDMPJHUBU-UHFFFAOYSA-N
XLogP0.94
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(4-chlorobut-1-enyl)benzoic acid
CID 170499567
2-(4-aminobut-1-enyl)-5-chlorobenzoic acid
CID 170487176
2-(4-aminobut-1-enyl)-5-bromobenzoic acid
CID 170487997
4-(3-hydroxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 169454037
4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 170484358
2-(3-hydroxyprop-1-enyl)-5-methylbenzoic acid
CID 169453554
bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
CID 174768494
4-(4-amino-2-fluorophenyl)but-3-enoic acid
CID 170483256
2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
CID 170483830
3-(3-aminoprop-1-enyl)-4-methylbenzoic acid
CID 169463798
1-[2-(3-aminoprop-1-enyl)phenyl]ethanone
CID 169463496
4-[2-(2,4-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
CID 141181018

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(3-aminoprop-1-enyl)benzoic acid?
The IUPAC name of 5-amino-2-(3-aminoprop-1-enyl)benzoic acid (CID 169463944) is 5-amino-2-(3-aminoprop-1-enyl)benzoic acid.
What is the SMILES notation for 5-amino-2-(3-aminoprop-1-enyl)benzoic acid?
The canonical SMILES for 5-amino-2-(3-aminoprop-1-enyl)benzoic acid is NCC=Cc1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-(3-aminoprop-1-enyl)benzoic acid?
The InChIKey is PKJKJSDMPJHUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c11-5-1-2-7-3-4-8(12)6-9(7)10(13)14/h1-4,6H,5,11-12H2,(H,13,14).
What are the key properties of 5-amino-2-(3-aminoprop-1-enyl)benzoic acid?
5-amino-2-(3-aminoprop-1-enyl)benzoic acid has a molecular weight of 192.22 g/mol, XLogP of 0.94, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(3-aminoprop-1-enyl)benzoic acid is sourced from PubChem (CID 169463944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).