methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate

C16H11Cl2N3O3 — CID 75534235

IUPACmethyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C16H11Cl2N3O3/c1-24-16(23)14-5-3-11(20-14)6-9(8-19)15(22)21-13-4-2-10(17)7-12(13)18/h2-7,20H,1H3,(H,21,22)/b9-6-
InChIKeyRLMAIRODFPMJAB-TWGQIWQCSA-N
MW364.19 g/mol
LogP3.65
Rot. Bonds4

About methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate

methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate (PubChem CID 75534235) has the molecular formula C16H11Cl2N3O3 and a molecular weight of 364.19 g/mol. Its IUPAC name is methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
PubChem CID75534235
Molecular FormulaC16H11Cl2N3O3
Molecular Weight364.19 g/mol
Exact Mass363.02
IUPAC Namemethyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)[nH]1
InChIInChI=1S/C16H11Cl2N3O3/c1-24-16(23)14-5-3-11(20-14)6-9(8-19)15(22)21-13-4-2-10(17)7-12(13)18/h2-7,20H,1H3,(H,21,22)/b9-6-
InChIKeyRLMAIRODFPMJAB-TWGQIWQCSA-N
XLogP3.65
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.19
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 5-[(E)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
CID 27718233
2-cyano-N-(2,4-dichlorophenyl)-3-(2-iodophenyl)prop-2-enamide
CID 5034082
(E)-3-(4-bromothiophen-2-yl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 7969380
methyl 5-[[4-[2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]furan-2-carboxylate
CID 4000062
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 18280514
2-cyano-N-(2,5-dichlorophenyl)-3-(1H-pyrrol-2-yl)prop-2-enamide
CID 4506842
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(3,5-dimethylpiperidin-1-yl)prop-2-enamide
CID 108828864
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-(3-ethoxy-4-iodophenyl)prop-2-enamide
CID 21229895
2-[[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]amino]acetic acid
CID 108828792
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enamide
CID 86877769
(Z)-2-cyano-N-(2,4-dichlorophenyl)-3-(4-propan-2-ylanilino)prop-2-enamide
CID 108828729
(E)-2-cyano-N-(2,4-dichlorophenyl)-3-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 134040792

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate (CID 75534235) is methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2Cl)[nH]1.
What is the InChIKey of methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate?
The InChIKey is RLMAIRODFPMJAB-TWGQIWQCSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3/c1-24-16(23)14-5-3-11(20-14)6-9(8-19)15(22)21-13-4-2-10(17)7-12(13)18/h2-7,20H,1H3,(H,21,22)/b9-6-.
What are the key properties of methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate has a molecular weight of 364.19 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-2-cyano-3-(2,4-dichloroanilino)-3-oxoprop-1-enyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 75534235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).