(Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

C19H15ClN4O3 — CID 108834761

IUPAC(Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H15ClN4O3/c20-16-8-7-15(10-18(16)24(26)27)22-12-14(11-21)19(25)23-9-3-5-13-4-1-2-6-17(13)23/h1-2,4,6-8,10,12,22H,3,5,9H2/b14-12-
InChIKeyGNAOHDQJXORSMK-OWBHPGMISA-N
MW382.81 g/mol
LogP4.05
Rot. Bonds4

About (Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile

(Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (PubChem CID 108834761) has the molecular formula C19H15ClN4O3 and a molecular weight of 382.81 g/mol. Its IUPAC name is (Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
PubChem CID108834761
Molecular FormulaC19H15ClN4O3
Molecular Weight382.81 g/mol
Exact Mass382.08
IUPAC Name(Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
SMILESN#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C19H15ClN4O3/c20-16-8-7-15(10-18(16)24(26)27)22-12-14(11-21)19(25)23-9-3-5-13-4-1-2-6-17(13)23/h1-2,4,6-8,10,12,22H,3,5,9H2/b14-12-
InChIKeyGNAOHDQJXORSMK-OWBHPGMISA-N
XLogP4.05
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.81
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-chloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834784
(Z)-3-(2,4-dichloroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834698
4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 108834733
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(3,4-dimethoxyanilino)prop-2-enenitrile
CID 108834661
(Z)-3-(4-bromo-3-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834967
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(4-ethylanilino)prop-2-enenitrile
CID 108834827
methyl 4-[[(Z)-2-cyano-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 108834880
(Z)-3-(5-chloro-2-methylanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834755
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-fluoroanilino)prop-2-enenitrile
CID 108834813
(Z)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)-3-(2-methylanilino)prop-2-enenitrile
CID 108834678
(Z)-3-[(4-chlorophenyl)methylamino]-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile
CID 108834727

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile (CID 108834761) is (Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is N#C/C(=C/Nc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCc2ccccc21.
What is the InChIKey of (Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
The InChIKey is GNAOHDQJXORSMK-OWBHPGMISA-N. The full InChI is InChI=1S/C19H15ClN4O3/c20-16-8-7-15(10-18(16)24(26)27)22-12-14(11-21)19(25)23-9-3-5-13-4-1-2-6-17(13)23/h1-2,4,6-8,10,12,22H,3,5,9H2/b14-12-.
What are the key properties of (Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile?
(Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile has a molecular weight of 382.81 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloro-3-nitroanilino)-2-(3,4-dihydro-2H-quinoline-1-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 108834761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).