2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid

C12H14N2O4 — CID 171901640

IUPAC2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(N)c(C(O)C(O)CC#N)c1
InChIInChI=1S/C12H14N2O4/c1-6-4-7(11(16)9(15)2-3-13)10(14)8(5-6)12(17)18/h4-5,9,11,15-16H,2,14H2,1H3,(H,17,18)
InChIKeyNIUJGURSDQWFSF-UHFFFAOYSA-N
MW250.25 g/mol
LogP0.58
Rot. Bonds4

About 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid

2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid (PubChem CID 171901640) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid
PubChem CID171901640
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid
SMILESCc1cc(C(=O)O)c(N)c(C(O)C(O)CC#N)c1
InChIInChI=1S/C12H14N2O4/c1-6-4-7(11(16)9(15)2-3-13)10(14)8(5-6)12(17)18/h4-5,9,11,15-16H,2,14H2,1H3,(H,17,18)
InChIKeyNIUJGURSDQWFSF-UHFFFAOYSA-N
XLogP0.58
TPSA127.57 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-fluorobenzoic acid
CID 171901628
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171881931
2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171880139
2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 170826695
4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171900704
4-(2-amino-3,5-dimethylphenyl)-3,4-dihydroxybutanamide
CID 171899222
4-(2-amino-3-methyl-5-nitrophenyl)-3,4-dihydroxybutanenitrile
CID 171901601
2-(3-cyano-1,2-dihydroxypropyl)-4-methoxybenzoic acid
CID 171901579
2-amino-5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901339
6-amino-5-(3-cyano-1,2-dihydroxypropyl)pyridine-3-carboxylic acid
CID 171901343
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
2-(4-amino-1,2-dihydroxy-4-oxobutyl)-5-methylbenzoic acid
CID 171899487

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid?
The IUPAC name of 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid (CID 171901640) is 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid?
The canonical SMILES for 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid is Cc1cc(C(=O)O)c(N)c(C(O)C(O)CC#N)c1.
What is the InChIKey of 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid?
The InChIKey is NIUJGURSDQWFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-6-4-7(11(16)9(15)2-3-13)10(14)8(5-6)12(17)18/h4-5,9,11,15-16H,2,14H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid?
2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid has a molecular weight of 250.25 g/mol, XLogP of 0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3-cyano-1,2-dihydroxypropyl)-5-methylbenzoic acid is sourced from PubChem (CID 171901640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).