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

C17H13N3O3 — CID 2713580

IUPAC(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H13N3O3/c1-12-3-2-4-15(9-12)19-17(21)14(11-18)10-13-5-7-16(8-6-13)20(22)23/h2-10H,1H3,(H,19,21)/b14-10-
InChIKeyORVQMMGLBSXKBP-UVTDQMKNSA-N
MW307.31 g/mol
LogP3.45
Rot. Bonds4

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

(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 2713580) has the molecular formula C17H13N3O3 and a molecular weight of 307.31 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
PubChem CID2713580
Molecular FormulaC17H13N3O3
Molecular Weight307.31 g/mol
Exact Mass307.10
IUPAC Name(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C\c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H13N3O3/c1-12-3-2-4-15(9-12)19-17(21)14(11-18)10-13-5-7-16(8-6-13)20(22)23/h2-10H,1H3,(H,19,21)/b14-10-
InChIKeyORVQMMGLBSXKBP-UVTDQMKNSA-N
XLogP3.45
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.45
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

(E)-2-cyano-3-(4-methylphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1271874
(Z)-3-(4-chloro-3-nitrophenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94841549
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077
2-cyano-3-[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2875748
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
3-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 5209209
(E)-2-cyano-3-(3,4-difluorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 8862623
2-cyano-3-(4-ethoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 3828675
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
2-cyano-3-[2,5-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1355351
(E)-2-cyano-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]-N-(3-methylphenyl)prop-2-enamide
CID 1354810
(Z)-2-cyano-N-(3-methylphenyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]prop-2-enamide
CID 26476841

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide (CID 2713580) is (Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C\c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of (Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is ORVQMMGLBSXKBP-UVTDQMKNSA-N. The full InChI is InChI=1S/C17H13N3O3/c1-12-3-2-4-15(9-12)19-17(21)14(11-18)10-13-5-7-16(8-6-13)20(22)23/h2-10H,1H3,(H,19,21)/b14-10-.
What are the key properties of (Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 307.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-methylphenyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 2713580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).