1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene

C15H12BrNO2 — CID 76948601

IUPAC1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene
SMILESO=[N+]([O-])C(=Cc1ccccc1Br)Cc1ccccc1
InChIInChI=1S/C15H12BrNO2/c16-15-9-5-4-8-13(15)11-14(17(18)19)10-12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKeyXUFRBRQZKKHKMG-UHFFFAOYSA-N
MW318.17 g/mol
LogP4.31
Rot. Bonds4

About 1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene

1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene (PubChem CID 76948601) has the molecular formula C15H12BrNO2 and a molecular weight of 318.17 g/mol. Its IUPAC name is 1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene.

Molecular Properties

Compound Name1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene
PubChem CID76948601
Molecular FormulaC15H12BrNO2
Molecular Weight318.17 g/mol
Exact Mass317.01
IUPAC Name1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene
SMILESO=[N+]([O-])C(=Cc1ccccc1Br)Cc1ccccc1
InChIInChI=1S/C15H12BrNO2/c16-15-9-5-4-8-13(15)11-14(17(18)19)10-12-6-2-1-3-7-12/h1-9,11H,10H2
InChIKeyXUFRBRQZKKHKMG-UHFFFAOYSA-N
XLogP4.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-difluoro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77004199
1,4-dimethyl-2-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948475
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
CID 14929119
1-chloro-3-(2-nitro-3-phenylprop-1-enyl)benzene
CID 76948604
5-chloro-1-methyl-2-[(Z)-2-nitro-3-phenylprop-1-enyl]imidazole
CID 114239486
1-ethyl-2-(2-nitro-3-phenylprop-1-enyl)pyrrole
CID 77133194
1-methyl-5-(2-nitro-3-phenylprop-1-enyl)imidazole
CID 77113060
1-(difluoromethyl)-3-[(E)-2-nitro-3-phenylprop-1-enyl]benzene
CID 115528222
2-fluoro-1-methoxy-4-(2-nitro-3-phenylprop-1-enyl)benzene
CID 77055557
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
3-(2-bromophenyl)-2-chloroprop-2-enoic acid
CID 175924975
(2E)-2-[(2-bromophenyl)methylidene]pentanedioic acid
CID 82160261

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene?
The IUPAC name of 1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene (CID 76948601) is 1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene.
What is the SMILES notation for 1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene?
The canonical SMILES for 1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene is O=[N+]([O-])C(=Cc1ccccc1Br)Cc1ccccc1.
What is the InChIKey of 1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene?
The InChIKey is XUFRBRQZKKHKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO2/c16-15-9-5-4-8-13(15)11-14(17(18)19)10-12-6-2-1-3-7-12/h1-9,11H,10H2.
What are the key properties of 1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene?
1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene has a molecular weight of 318.17 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene is sourced from PubChem (CID 76948601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).