(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C17H12ClN3O4 — CID 94841564

IUPAC(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H12ClN3O4/c1-25-15-5-2-13(3-6-15)20-17(22)12(10-19)8-11-9-14(21(23)24)4-7-16(11)18/h2-9H,1H3,(H,20,22)/b12-8-
InChIKeyTWNOBYROSIJSKF-WQLSENKSSA-N
MW357.75 g/mol
LogP3.80
Rot. Bonds5

About (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 94841564) has the molecular formula C17H12ClN3O4 and a molecular weight of 357.75 g/mol. Its IUPAC name is (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID94841564
Molecular FormulaC17H12ClN3O4
Molecular Weight357.75 g/mol
Exact Mass357.05
IUPAC Name(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(NC(=O)/C(C#N)=C\c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C17H12ClN3O4/c1-25-15-5-2-13(3-6-15)20-17(22)12(10-19)8-11-9-14(21(23)24)4-7-16(11)18/h2-9H,1H3,(H,20,22)/b12-8-
InChIKeyTWNOBYROSIJSKF-WQLSENKSSA-N
XLogP3.80
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.75
LogP ≤ 53.80
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-(2-chloro-5-nitrophenyl)-2-cyano-N-phenylprop-2-enamide
CID 99887191
(E)-2-cyano-3-[2-(diethylamino)-5-nitrophenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126005067
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6529388
methyl (E)-3-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enoate
CID 722078
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 94846155
(Z)-2-cyano-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352638
(E)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 17280348
(E)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 17279423
2-cyano-N-(4-methoxyphenyl)-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 1351131
(E)-2-cyano-3-(2,4-dimethylphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7972166
(E)-2-cyano-3-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1351792

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 94841564) is (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is COc1ccc(NC(=O)/C(C#N)=C\c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is TWNOBYROSIJSKF-WQLSENKSSA-N. The full InChI is InChI=1S/C17H12ClN3O4/c1-25-15-5-2-13(3-6-15)20-17(22)12(10-19)8-11-9-14(21(23)24)4-7-16(11)18/h2-9H,1H3,(H,20,22)/b12-8-.
What are the key properties of (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 357.75 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-chloro-5-nitrophenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 94841564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).