3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid

C12H13N3O4 — CID 113458467

IUPAC3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
SMILESCN(CCC#N)C(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H13N3O4/c1-15(7-3-6-13)12(19)14-9-5-2-4-8(10(9)16)11(17)18/h2,4-5,16H,3,7H2,1H3,(H,14,19)(H,17,18)
InChIKeyILDCIPGTCKYWLS-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.47
Rot. Bonds4

About 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid

3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid (PubChem CID 113458467) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
PubChem CID113458467
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid
SMILESCN(CCC#N)C(=O)Nc1cccc(C(=O)O)c1O
InChIInChI=1S/C12H13N3O4/c1-15(7-3-6-13)12(19)14-9-5-2-4-8(10(9)16)11(17)18/h2,4-5,16H,3,7H2,1H3,(H,14,19)(H,17,18)
InChIKeyILDCIPGTCKYWLS-UHFFFAOYSA-N
XLogP1.47
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-[[2-hydroxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 113458475
2-hydroxy-3-[[2-methoxyethyl(methyl)carbamoyl]amino]benzoic acid
CID 113458477
2-[[2-cyanoethyl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61184001
1-(2-cyanoethyl)-1-methyl-3-[2-(trifluoromethyl)phenyl]urea
CID 61314609
1-(2-cyanoethyl)-3-[2-fluoro-3-(trifluoromethyl)phenyl]-1-methylurea
CID 3779878
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-methylbenzoic acid
CID 61184354
4-[[2-cyanoethyl(methyl)carbamoyl]amino]benzoic acid
CID 61184181
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 61183665
2-hydroxy-3-[[methyl(1H-1,2,4-triazol-5-ylmethyl)carbamoyl]amino]benzoic acid
CID 104833746
1-(2-cyanoethyl)-3-(2-ethyl-6-methylphenyl)-1-methylurea
CID 3860890
3-(4-bromo-2-methylphenyl)-1-(2-cyanoethyl)-1-methylurea
CID 3668090
3-[[ethyl(2-methylbutyl)carbamoyl]amino]-2-hydroxybenzoic acid
CID 104833778

Frequently Asked Questions

What is the IUPAC name of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid (CID 113458467) is 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid is CN(CCC#N)C(=O)Nc1cccc(C(=O)O)c1O.
What is the InChIKey of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is ILDCIPGTCKYWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-15(7-3-6-13)12(19)14-9-5-2-4-8(10(9)16)11(17)18/h2,4-5,16H,3,7H2,1H3,(H,14,19)(H,17,18).
What are the key properties of 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid?
3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 263.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-cyanoethyl(methyl)carbamoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 113458467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).