3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid

C14H10I2N2O3 — CID 10673218

IUPAC3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c(I)c1I)Nc1ccccc1
InChIInChI=1S/C14H10I2N2O3/c15-11-9(12(14(20)21)18-13(11)16)6-7-10(19)17-8-4-2-1-3-5-8/h1-7,18H,(H,17,19)(H,20,21)/b7-6+
InChIKeyCOGHVODXNXHCAH-VOTSOKGWSA-N
MW508.05 g/mol
LogP3.57
Rot. Bonds4

About 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid

3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid (PubChem CID 10673218) has the molecular formula C14H10I2N2O3 and a molecular weight of 508.05 g/mol. Its IUPAC name is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid
PubChem CID10673218
Molecular FormulaC14H10I2N2O3
Molecular Weight508.05 g/mol
Exact Mass507.88
IUPAC Name3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid
SMILESO=C(/C=C/c1c(C(=O)O)[nH]c(I)c1I)Nc1ccccc1
InChIInChI=1S/C14H10I2N2O3/c15-11-9(12(14(20)21)18-13(11)16)6-7-10(19)17-8-4-2-1-3-5-8/h1-7,18H,(H,17,19)(H,20,21)/b7-6+
InChIKeyCOGHVODXNXHCAH-VOTSOKGWSA-N
XLogP3.57
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.05
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-anilino-3-oxoprop-1-enyl]-4,5-dibromo-1H-pyrrole-2-carboxylic acid
CID 10364439
methyl 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-iodo-5-methyl-1H-pyrrole-2-carboxylate
CID 10645226
3-[(E)-3-anilino-3-oxoprop-1-enyl]-5-methyl-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
CID 10781399
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4-benzoyloxy-5-methyl-1H-pyrrole-2-carboxylic acid
CID 10548427
(E)-N,3-diphenylprop-2-enamide;ethane
CID 123527291
3-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylic acid
CID 10527732
(Z)-N-phenylbut-2-enamide
CID 59909226
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
sodium 3-[(Z)-3-anilino-3-oxoprop-1-enyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 23696923
CID 162324012
CID 162324012
3-(furan-2-yl)-N-phenylprop-2-enamide
CID 578025
4-(3-anilino-3-oxoprop-1-enyl)benzamide
CID 77047630

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid (CID 10673218) is 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid is O=C(/C=C/c1c(C(=O)O)[nH]c(I)c1I)Nc1ccccc1.
What is the InChIKey of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid?
The InChIKey is COGHVODXNXHCAH-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H10I2N2O3/c15-11-9(12(14(20)21)18-13(11)16)6-7-10(19)17-8-4-2-1-3-5-8/h1-7,18H,(H,17,19)(H,20,21)/b7-6+.
What are the key properties of 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid?
3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid has a molecular weight of 508.05 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-anilino-3-oxoprop-1-enyl]-4,5-diiodo-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 10673218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).