(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide

C14H15ClN4O5 — CID 108852355

IUPAC(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
SMILESCOC(CN/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)OC
InChIInChI=1S/C14H15ClN4O5/c1-23-13(24-2)8-17-7-9(6-16)14(20)18-10-3-4-11(15)12(5-10)19(21)22/h3-5,7,13,17H,8H2,1-2H3,(H,18,20)/b9-7-
InChIKeyRUPQYLAOANRACW-CLFYSBASSA-N
MW354.75 g/mol
LogP1.80
Rot. Bonds8

About (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide

(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide (PubChem CID 108852355) has the molecular formula C14H15ClN4O5 and a molecular weight of 354.75 g/mol. Its IUPAC name is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
PubChem CID108852355
Molecular FormulaC14H15ClN4O5
Molecular Weight354.75 g/mol
Exact Mass354.07
IUPAC Name(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
SMILESCOC(CN/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)OC
InChIInChI=1S/C14H15ClN4O5/c1-23-13(24-2)8-17-7-9(6-16)14(20)18-10-3-4-11(15)12(5-10)19(21)22/h3-5,7,13,17H,8H2,1-2H3,(H,18,20)/b9-7-
InChIKeyRUPQYLAOANRACW-CLFYSBASSA-N
XLogP1.80
TPSA126.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.75
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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)-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-(3-ethoxypropylamino)prop-2-enamide
CID 108852165
N'-(4-chloro-3-nitrophenyl)-N-(2,2-dimethoxyethyl)oxamide
CID 108512803
ethyl 4-[[(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108852138
(Z)-3-(4-chloro-2,5-dimethoxyanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852402
(Z)-3-(benzhydrylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852182
(Z)-3-(4-chloro-3-nitroanilino)-2-cyano-N-(2-methylpropyl)prop-2-enamide
CID 108832902
methyl (Z)-3-(4-chloro-3-nitroanilino)-2-cyanoprop-2-enoate
CID 19628978
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(dibutylamino)prop-2-enamide
CID 108852298
(Z)-3-(1,3-benzodioxol-5-ylamino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852390
(Z)-3-(5-chloro-2-methylanilino)-N-(4-chloro-3-nitrophenyl)-2-cyanoprop-2-enamide
CID 108852208
(Z)-N-(3-acetylphenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108856831

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide (CID 108852355) is (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide is COC(CN/C=C(/C#N)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1)OC.
What is the InChIKey of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
The InChIKey is RUPQYLAOANRACW-CLFYSBASSA-N. The full InChI is InChI=1S/C14H15ClN4O5/c1-23-13(24-2)8-17-7-9(6-16)14(20)18-10-3-4-11(15)12(5-10)19(21)22/h3-5,7,13,17H,8H2,1-2H3,(H,18,20)/b9-7-.
What are the key properties of (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide?
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide has a molecular weight of 354.75 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide is sourced from PubChem (CID 108852355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).