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

C22H14BrN3O4 — CID 20834830

IUPAC(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
SMILESN#C/C(=C/c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C22H14BrN3O4/c23-20-13-17(26(28)29)9-10-21(20)25-22(27)16(14-24)11-15-5-4-8-19(12-15)30-18-6-2-1-3-7-18/h1-13H,(H,25,27)/b16-11-
InChIKeyXKUCTKKFMUOSOS-WJDWOHSUSA-N
MW464.28 g/mol
LogP5.70
Rot. Bonds6

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

(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide (PubChem CID 20834830) has the molecular formula C22H14BrN3O4 and a molecular weight of 464.28 g/mol. Its IUPAC name is (Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
PubChem CID20834830
Molecular FormulaC22H14BrN3O4
Molecular Weight464.28 g/mol
Exact Mass463.02
IUPAC Name(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
SMILESN#C/C(=C/c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C22H14BrN3O4/c23-20-13-17(26(28)29)9-10-21(20)25-22(27)16(14-24)11-15-5-4-8-19(12-15)30-18-6-2-1-3-7-18/h1-13H,(H,25,27)/b16-11-
InChIKeyXKUCTKKFMUOSOS-WJDWOHSUSA-N
XLogP5.70
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.28
LogP ≤ 55.70
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)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-phenylprop-2-enamide
CID 126090760
(Z)-2-cyano-N-(2-fluorophenyl)-3-(3-phenoxyphenyl)prop-2-enamide
CID 124656696
(Z)-2-cyano-3-[3-(2,4-dinitrophenoxy)phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126086052
[4-[3-(2-bromo-4-nitroanilino)-2-cyano-3-oxoprop-1-enyl]phenyl] 2-nitrobenzoate
CID 3134697
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3,5-diiodo-4-phenylmethoxyphenyl)prop-2-enamide
CID 4658003
N-(2-bromo-4-nitrophenyl)-2-cyano-3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enamide
CID 3134737
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-cyano-3-phenylprop-2-enoate
CID 4107951
2-cyano-N-(2-methyl-5-nitrophenyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 4013378
(E)-3-(3-bromophenyl)-2-cyano-N-(2-fluoro-5-nitrophenyl)prop-2-enamide
CID 1128283
(Z)-3-(3-bromophenyl)-2-cyano-N-(2-phenoxyphenyl)prop-2-enamide
CID 2477044
4-[[(Z)-2-cyano-3-(3-phenoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 1280016
3-(3-bromo-4,5-diethoxyphenyl)-N-(2-bromo-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3134687

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide?
The IUPAC name of (Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide (CID 20834830) is (Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide is N#C/C(=C/c1cccc(Oc2ccccc2)c1)C(=O)Nc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of (Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide?
The InChIKey is XKUCTKKFMUOSOS-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H14BrN3O4/c23-20-13-17(26(28)29)9-10-21(20)25-22(27)16(14-24)11-15-5-4-8-19(12-15)30-18-6-2-1-3-7-18/h1-13H,(H,25,27)/b16-11-.
What are the key properties of (Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide?
(Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide has a molecular weight of 464.28 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-bromo-4-nitrophenyl)-2-cyano-3-(3-phenoxyphenyl)prop-2-enamide is sourced from PubChem (CID 20834830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).