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

C17H12FN3O3 — CID 20834786

IUPAC(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\c1ccc(F)cc1
InChIInChI=1S/C17H12FN3O3/c1-11-8-15(21(23)24)6-7-16(11)20-17(22)13(10-19)9-12-2-4-14(18)5-3-12/h2-9H,1H3,(H,20,22)/b13-9-
InChIKeyZZFJUPPEPWQINK-LCYFTJDESA-N
MW325.30 g/mol
LogP3.59
Rot. Bonds4

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

(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide (PubChem CID 20834786) has the molecular formula C17H12FN3O3 and a molecular weight of 325.30 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
PubChem CID20834786
Molecular FormulaC17H12FN3O3
Molecular Weight325.30 g/mol
Exact Mass325.09
IUPAC Name(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\c1ccc(F)cc1
InChIInChI=1S/C17H12FN3O3/c1-11-8-15(21(23)24)6-7-16(11)20-17(22)13(10-19)9-12-2-4-14(18)5-3-12/h2-9H,1H3,(H,20,22)/b13-9-
InChIKeyZZFJUPPEPWQINK-LCYFTJDESA-N
XLogP3.59
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.30
LogP ≤ 53.59
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

2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3134887
2-cyano-3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 3134707
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 3134539
N-(4-chloro-2-nitrophenyl)-2-cyano-3-(4-fluorophenyl)prop-2-enamide
CID 3134597
2-cyano-3-(2,4-dichlorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134486
(E)-2-cyano-3-[4-(dimethylamino)phenyl]-N-(2-hydroxy-4-nitrophenyl)prop-2-enamide
CID 6090614
(Z)-2-cyano-3-(1H-indol-3-yl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834788
(E)-2-cyano-3-(4-ethoxyphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 19175023
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
4-[(E)-2-cyano-3-(2,4-dimethylanilino)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 6957260
2-cyano-3-(3-methoxy-4-phenylmethoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 3134933
[4-[2-cyano-3-(2-methyl-4-nitroanilino)-3-oxoprop-1-enyl]-2-iodo-6-methoxyphenyl] acetate
CID 3134513

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide (CID 20834786) is (Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\c1ccc(F)cc1.
What is the InChIKey of (Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
The InChIKey is ZZFJUPPEPWQINK-LCYFTJDESA-N. The full InChI is InChI=1S/C17H12FN3O3/c1-11-8-15(21(23)24)6-7-16(11)20-17(22)13(10-19)9-12-2-4-14(18)5-3-12/h2-9H,1H3,(H,20,22)/b13-9-.
What are the key properties of (Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide?
(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide has a molecular weight of 325.30 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 20834786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).