(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid

C12H11IN2O4 — CID 114257591

IUPAC(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1c(I)cccc1NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H11IN2O4/c1-7-8(13)3-2-4-9(7)14-12(19)15-10(16)5-6-11(17)18/h2-6H,1H3,(H,17,18)(H2,14,15,16,19)/b6-5+
InChIKeyQSZQNPGEWMNILI-AATRIKPKSA-N
MW374.13 g/mol
LogP1.89
Rot. Bonds3

About (E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid

(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 114257591) has the molecular formula C12H11IN2O4 and a molecular weight of 374.13 g/mol. Its IUPAC name is (E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID114257591
Molecular FormulaC12H11IN2O4
Molecular Weight374.13 g/mol
Exact Mass373.98
IUPAC Name(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCc1c(I)cccc1NC(=O)NC(=O)/C=C/C(=O)O
InChIInChI=1S/C12H11IN2O4/c1-7-8(13)3-2-4-9(7)14-12(19)15-10(16)5-6-11(17)18/h2-6H,1H3,(H,17,18)(H2,14,15,16,19)/b6-5+
InChIKeyQSZQNPGEWMNILI-AATRIKPKSA-N
XLogP1.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.13
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[(E)-3-carboxyprop-2-enoyl]amino]-2-methylbenzoic acid
CID 54868437
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
(E)-4-[[2-(2-methoxyethyl)phenyl]carbamoylamino]-4-oxobut-2-enoic acid
CID 102906598
(E)-4-[(4-iodophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28976740
1-[2-(dimethylamino)ethyl]-3-(3-iodo-2-methylphenyl)urea
CID 75519151
4-[(3-iodo-2-methylphenyl)carbamoylamino]-2-methylbutanoic acid
CID 114257694
N-(3-iodo-2-methylphenyl)-3-methylbenzamide
CID 113368760
(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746437
7-amino-N-(3-iodo-2-methylphenyl)heptanamide
CID 114257248
(E)-4-[2-[[(E)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid
CID 717763
N-(3-iodo-2-methylphenyl)-2,3-dimethylbenzamide
CID 113368793
(E)-4-[(2,4-difluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746433

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 114257591) is (E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid is Cc1c(I)cccc1NC(=O)NC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is QSZQNPGEWMNILI-AATRIKPKSA-N. The full InChI is InChI=1S/C12H11IN2O4/c1-7-8(13)3-2-4-9(7)14-12(19)15-10(16)5-6-11(17)18/h2-6H,1H3,(H,17,18)(H2,14,15,16,19)/b6-5+.
What are the key properties of (E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 374.13 g/mol, XLogP of 1.89, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(3-iodo-2-methylphenyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 114257591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).