3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid

C12H14N2O3 — CID 174487691

IUPAC3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid
SMILES[H]/N=C(\C(=O)CC)c1cc(NC)cc(C(=O)O)c1
InChIInChI=1S/C12H14N2O3/c1-3-10(15)11(13)7-4-8(12(16)17)6-9(5-7)14-2/h4-6,13-14H,3H2,1-2H3,(H,16,17)/b13-11-
InChIKeyWFIUXSJCPJJMMV-QBFSEMIESA-N
MW234.25 g/mol
LogP1.77
Rot. Bonds5

About 3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid

3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid (PubChem CID 174487691) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid.

Molecular Properties

Compound Name3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid
PubChem CID174487691
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid
SMILES[H]/N=C(\C(=O)CC)c1cc(NC)cc(C(=O)O)c1
InChIInChI=1S/C12H14N2O3/c1-3-10(15)11(13)7-4-8(12(16)17)6-9(5-7)14-2/h4-6,13-14H,3H2,1-2H3,(H,16,17)/b13-11-
InChIKeyWFIUXSJCPJJMMV-QBFSEMIESA-N
XLogP1.77
TPSA90.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-methylsulfonyl-5-(2-oxobutanimidoyl)benzoic acid
CID 174487745
methyl 3-(3-methylbutylamino)-5-(2-oxobutanimidoyl)benzoate
CID 174501867
methyl 3-(2-oxobutanimidoyl)-5-propan-2-yloxybenzoate
CID 174501865
1-[3,5-bis(methylamino)phenyl]propan-1-one
CID 59059856
3-(methylamino)-5-(propan-2-ylamino)benzoic acid
CID 129261786
5-(butan-2-ylamino)benzene-1,3-dicarboxylic acid
CID 79694524
diethyl 5-(methylamino)benzene-1,3-dicarboxylate
CID 101449112
azane;benzene-1,3,5-tricarboxylic acid;ethanol;hydrate
CID 174956710
5-(dodecanoylamino)benzene-1,3-dicarboxylic acid
CID 2832516
3-(methylamino)benzoic acid;hydrochloride
CID 55250935
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
3,5-bis(chloroamino)benzoic acid
CID 150801706

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid?
The IUPAC name of 3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid (CID 174487691) is 3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid.
What is the SMILES notation for 3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid?
The canonical SMILES for 3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid is [H]/N=C(\C(=O)CC)c1cc(NC)cc(C(=O)O)c1.
What is the InChIKey of 3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid?
The InChIKey is WFIUXSJCPJJMMV-QBFSEMIESA-N. The full InChI is InChI=1S/C12H14N2O3/c1-3-10(15)11(13)7-4-8(12(16)17)6-9(5-7)14-2/h4-6,13-14H,3H2,1-2H3,(H,16,17)/b13-11-.
What are the key properties of 3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid?
3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid has a molecular weight of 234.25 g/mol, XLogP of 1.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-5-(2-oxobutanimidoyl)benzoic acid is sourced from PubChem (CID 174487691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).