(E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide

C16H9BrFN3O3 — CID 1128283

IUPAC(E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H9BrFN3O3/c17-12-3-1-2-10(7-12)6-11(9-19)16(22)20-15-8-13(21(23)24)4-5-14(15)18/h1-8H,(H,20,22)/b11-6+
InChIKeyGVVZICBXFBVYCT-IZZDOVSWSA-N
MW390.17 g/mol
LogP4.04
Rot. Bonds4

About (E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide

(E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide (PubChem CID 1128283) has the molecular formula C16H9BrFN3O3 and a molecular weight of 390.17 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
PubChem CID1128283
Molecular FormulaC16H9BrFN3O3
Molecular Weight390.17 g/mol
Exact Mass388.98
IUPAC Name(E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
SMILESN#C/C(=C\c1cccc(Br)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C16H9BrFN3O3/c17-12-3-1-2-10(7-12)6-11(9-19)16(22)20-15-8-13(21(23)24)4-5-14(15)18/h1-8H,(H,20,22)/b11-6+
InChIKeyGVVZICBXFBVYCT-IZZDOVSWSA-N
XLogP4.04
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.17
LogP ≤ 54.04
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-3-(3,4-dimethoxyphenyl)-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 3134826
(Z)-2-cyano-3-(3-nitrophenyl)-N-[2-(trifluoromethyl)phenyl]prop-2-enamide
CID 47005741
(E)-2-cyano-N-(2,3-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 7790515
(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 20834830
(E)-3-(3-bromophenyl)-2-cyano-N-phenylprop-2-enamide
CID 27114866
(Z)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128303
2-cyano-N-(2-methyl-4-nitrophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 3134887
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648
(E)-3-(3-bromophenyl)-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 27129765
2-cyano-N-(2-fluoro-5-nitrophenyl)-3-(2-phenylmethoxyphenyl)prop-2-enamide
CID 3134831
(Z)-2-cyano-3-(4-fluorophenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 20834786
3-(4-bromophenyl)-N-(4-chloro-2-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134595

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide (CID 1128283) is (E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide is N#C/C(=C\c1cccc(Br)c1)C(=O)Nc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of (E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
The InChIKey is GVVZICBXFBVYCT-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H9BrFN3O3/c17-12-3-1-2-10(7-12)6-11(9-19)16(22)20-15-8-13(21(23)24)4-5-14(15)18/h1-8H,(H,20,22)/b11-6+.
What are the key properties of (E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide?
(E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide has a molecular weight of 390.17 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1128283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).