(Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile

C15H9BrN2O2 — CID 2445125

IUPAC(Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Br)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H9BrN2O2/c16-13-5-3-4-11(9-13)8-12(10-17)14-6-1-2-7-15(14)18(19)20/h1-9H/b12-8+
InChIKeyBVHYZTYXNMSGJP-XYOKQWHBSA-N
MW329.15 g/mol
LogP4.42
Rot. Bonds3

About (Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile

(Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile (PubChem CID 2445125) has the molecular formula C15H9BrN2O2 and a molecular weight of 329.15 g/mol. Its IUPAC name is (Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile
PubChem CID2445125
Molecular FormulaC15H9BrN2O2
Molecular Weight329.15 g/mol
Exact Mass327.98
IUPAC Name(Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Br)c1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H9BrN2O2/c16-13-5-3-4-11(9-13)8-12(10-17)14-6-1-2-7-15(14)18(19)20/h1-9H/b12-8+
InChIKeyBVHYZTYXNMSGJP-XYOKQWHBSA-N
XLogP4.42
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(2-nitrophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2431849
(4E)-4-[(3-bromophenyl)methylidene]-2-(2-nitrophenyl)-5-oxohexanenitrile
CID 135060200
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439
(E)-2-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-enenitrile
CID 75123863
(Z)-2-(2,4-dichlorophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 6017129
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 6304292
[4-[(Z)-2-cyano-2-naphthalen-1-ylethenyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
CID 126315882
(E)-3-(3-iodophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126349888
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
cyano 2-nitrobenzoate
CID 154624336
(Z)-3-(3-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 870519
(E)-3-[5-bromo-2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-naphthalen-1-ylprop-2-enenitrile
CID 126326175

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile (CID 2445125) is (Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1cccc(Br)c1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile?
The InChIKey is BVHYZTYXNMSGJP-XYOKQWHBSA-N. The full InChI is InChI=1S/C15H9BrN2O2/c16-13-5-3-4-11(9-13)8-12(10-17)14-6-1-2-7-15(14)18(19)20/h1-9H/b12-8+.
What are the key properties of (Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile?
(Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile has a molecular weight of 329.15 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromophenyl)-2-(2-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 2445125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).