(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

C17H18ClN5O4 — CID 108815414

IUPAC(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C17H18ClN5O4/c18-14-5-4-13(9-15(14)23(26)27)21-11-12(10-19)17(25)20-6-2-8-22-7-1-3-16(22)24/h4-5,9,11,21H,1-3,6-8H2,(H,20,25)/b12-11-
InChIKeyJNPZDEKUFRWAJD-QXMHVHEDSA-N
MW391.82 g/mol
LogP2.20
Rot. Bonds8

About (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide

(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (PubChem CID 108815414) has the molecular formula C17H18ClN5O4 and a molecular weight of 391.82 g/mol. Its IUPAC name is (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
PubChem CID108815414
Molecular FormulaC17H18ClN5O4
Molecular Weight391.82 g/mol
Exact Mass391.10
IUPAC Name(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
SMILESN#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCCCN1CCCC1=O
InChIInChI=1S/C17H18ClN5O4/c18-14-5-4-13(9-15(14)23(26)27)21-11-12(10-19)17(25)20-6-2-8-22-7-1-3-16(22)24/h4-5,9,11,21H,1-3,6-8H2,(H,20,25)/b12-11-
InChIKeyJNPZDEKUFRWAJD-QXMHVHEDSA-N
XLogP2.20
TPSA128.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-bromoanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815549
(Z)-2-cyano-3-(3,4-diethoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815458
2-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108844018
(Z)-2-cyano-3-(2,5-difluoroanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815633
(Z)-2-cyano-3-[4-(diethylamino)anilino]-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815564
(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832902
(Z)-2-cyano-3-(2,6-difluoroanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815478
(Z)-2-cyano-3-(3-formamidopropylamino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815541
(Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834761
(Z)-2-cyano-3-(2-methoxyanilino)-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide
CID 108815330
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
4-[[(Z)-2-cyano-3-[3-(2-oxopyrrolidin-1-yl)propylamino]prop-2-enoyl]amino]benzenesulfonic acid
CID 108819031

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The IUPAC name of (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide (CID 108815414) is (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is N#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)NCCCN1CCCC1=O.
What is the InChIKey of (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
The InChIKey is JNPZDEKUFRWAJD-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H18ClN5O4/c18-14-5-4-13(9-15(14)23(26)27)21-11-12(10-19)17(25)20-6-2-8-22-7-1-3-16(22)24/h4-5,9,11,21H,1-3,6-8H2,(H,20,25)/b12-11-.
What are the key properties of (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide?
(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide has a molecular weight of 391.82 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-[3-(2-oxopyrrolidin-1-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108815414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).