(Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide

C16H15ClN4O3 — CID 108852238

IUPAC(Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
SMILESC=CCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)CC=C
InChIInChI=1S/C16H15ClN4O3/c1-3-7-20(8-4-2)11-12(10-18)16(22)19-13-5-6-14(17)15(9-13)21(23)24/h3-6,9,11H,1-2,7-8H2,(H,19,22)/b12-11-
InChIKeyYWPJQSDOLAKDPG-QXMHVHEDSA-N
MW346.77 g/mol
LogP3.27
Rot. Bonds8

About (Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide

(Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide (PubChem CID 108852238) has the molecular formula C16H15ClN4O3 and a molecular weight of 346.77 g/mol. Its IUPAC name is (Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
PubChem CID108852238
Molecular FormulaC16H15ClN4O3
Molecular Weight346.77 g/mol
Exact Mass346.08
IUPAC Name(Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
SMILESC=CCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)CC=C
InChIInChI=1S/C16H15ClN4O3/c1-3-7-20(8-4-2)11-12(10-18)16(22)19-13-5-6-14(17)15(9-13)21(23)24/h3-6,9,11H,1-2,7-8H2,(H,19,22)/b12-11-
InChIKeyYWPJQSDOLAKDPG-QXMHVHEDSA-N
XLogP3.27
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.77
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[bis(prop-2-enyl)amino]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 108821764
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
CID 108852298
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(prop-2-enylamino)prop-2-enamide
CID 108852316
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-methylanilino)prop-2-enamide
CID 108852267
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108852355
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108852413
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
(Z)-3-[bis(prop-2-enyl)amino]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 108858579
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-naphthalen-1-ylprop-2-enamide
CID 6308958
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide (CID 108852238) is (Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide is C=CCN(/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)CC=C.
What is the InChIKey of (Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
The InChIKey is YWPJQSDOLAKDPG-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H15ClN4O3/c1-3-7-20(8-4-2)11-12(10-18)16(22)19-13-5-6-14(17)15(9-13)21(23)24/h3-6,9,11H,1-2,7-8H2,(H,19,22)/b12-11-.
What are the key properties of (Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide has a molecular weight of 346.77 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[bis(prop-2-enyl)amino]-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108852238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).