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

C17H12ClN3O3 — CID 94841549

IUPAC(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H12ClN3O3/c1-11-3-2-4-14(7-11)20-17(22)13(10-19)8-12-5-6-15(18)16(9-12)21(23)24/h2-9H,1H3,(H,20,22)/b13-8-
InChIKeyIZCXDOMYJULBQT-JYRVWZFOSA-N
MW341.75 g/mol
LogP4.10
Rot. Bonds4

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

(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 94841549) has the molecular formula C17H12ClN3O3 and a molecular weight of 341.75 g/mol. Its IUPAC name is (Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID94841549
Molecular FormulaC17H12ClN3O3
Molecular Weight341.75 g/mol
Exact Mass341.06
IUPAC Name(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C17H12ClN3O3/c1-11-3-2-4-14(7-11)20-17(22)13(10-19)8-12-5-6-15(18)16(9-12)21(23)24/h2-9H,1H3,(H,20,22)/b13-8-
InChIKeyIZCXDOMYJULBQT-JYRVWZFOSA-N
XLogP4.10
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 2713580
(E)-N-(4-chloro-3-nitrophenyl)-3-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 19173103
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382280
(E)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enamide
CID 6308959
3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 5209209
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 40654992
(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 8862623
(Z)-N-(4-chloro-3-nitrophenyl)-2-cyano-3-(N-ethyl-3-methylanilino)prop-2-enamide
CID 108852413
(E)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6109309
(E)-3-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126088398
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 124656897

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 94841549) is (Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of (Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is IZCXDOMYJULBQT-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H12ClN3O3/c1-11-3-2-4-14(7-11)20-17(22)13(10-19)8-12-5-6-15(18)16(9-12)21(23)24/h2-9H,1H3,(H,20,22)/b13-8-.
What are the key properties of (Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide?
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 341.75 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 94841549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).