3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid

C12H11NO5 — CID 54868437

IUPAC3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)/C=C/C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H11NO5/c1-7-8(12(17)18)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)(H,17,18)/b6-5+
InChIKeyUZVFGKNKBBMPKA-AATRIKPKSA-N
MW249.22 g/mol
LogP1.27
Rot. Bonds4

About 3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid

3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid (PubChem CID 54868437) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid
PubChem CID54868437
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid
SMILESCc1c(NC(=O)/C=C/C(=O)O)cccc1C(=O)O
InChIInChI=1S/C12H11NO5/c1-7-8(12(17)18)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)(H,17,18)/b6-5+
InChIKeyUZVFGKNKBBMPKA-AATRIKPKSA-N
XLogP1.27
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
(Z)-4-(2-acetylanilino)-4-oxobut-2-enoic acid
CID 6364927
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
3-(methoxycarbonylamino)-2-methylbenzoic acid
CID 62947415
4-oxo-4-(2-prop-1-en-2-ylanilino)but-2-enoic acid
CID 54218562
(Z)-4-[2-[(Z)-but-2-en-2-yl]anilino]-4-oxobut-2-enoic acid
CID 70492143
3-[(2-carboxyacetyl)amino]-2-methylbenzoic acid
CID 62231492
3-[(2-bromoacetyl)amino]-2-methylbenzoic acid
CID 63679679
4-[2-[2-(3-carboxyprop-2-enoylamino)phenyl]anilino]-4-oxobut-2-enoic acid
CID 1068901
3-(2-carboxypropanoylamino)-2-methylbenzoic acid
CID 114898046
3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
3-(2-ethylbutanoylamino)-2-methylbenzoic acid
CID 6458658

Frequently Asked Questions

What is the IUPAC name of 3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid?
The IUPAC name of 3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid (CID 54868437) is 3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid.
What is the SMILES notation for 3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid?
The canonical SMILES for 3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid is Cc1c(NC(=O)/C=C/C(=O)O)cccc1C(=O)O.
What is the InChIKey of 3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid?
The InChIKey is UZVFGKNKBBMPKA-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11NO5/c1-7-8(12(17)18)3-2-4-9(7)13-10(14)5-6-11(15)16/h2-6H,1H3,(H,13,14)(H,15,16)(H,17,18)/b6-5+.
What are the key properties of 3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid?
3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid has a molecular weight of 249.22 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 54868437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).