1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene

C9H8BrNO2 — CID 14929119

IUPAC1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccccc1Br)[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO2/c1-7(11(12)13)6-8-4-2-3-5-9(8)10/h2-6H,1H3/b7-6+
InChIKeyPJRAZNOJIMDDKU-VOTSOKGWSA-N
MW242.07 g/mol
LogP3.09
Rot. Bonds2

About 1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene

1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene (PubChem CID 14929119) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
PubChem CID14929119
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene
SMILESC/C(=C\c1ccccc1Br)[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO2/c1-7(11(12)13)6-8-4-2-3-5-9(8)10/h2-6H,1H3/b7-6+
InChIKeyPJRAZNOJIMDDKU-VOTSOKGWSA-N
XLogP3.09
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 53.09
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

2-(2-nitroprop-1-enyl)benzoic acid
CID 54098405
2-nitroprop-1-enylbenzene
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1-bromo-2-(2-nitro-3-phenylprop-1-enyl)benzene
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CID 67342127
1-bromo-2-(2,3-dimethylbuta-1,3-dienyl)benzene
CID 145082215
1-methyl-3-[(E)-2-nitroprop-1-enyl]indole
CID 5286025
1-fluoro-2-[(Z)-2-nitroprop-1-enyl]benzene;1-(2-fluorophenyl)propan-2-one;methane
CID 161362156
3-(2-bromophenyl)-2-chloroprop-2-enoic acid
CID 175924975
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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene?
The IUPAC name of 1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene (CID 14929119) is 1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene.
What is the SMILES notation for 1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene?
The canonical SMILES for 1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene is C/C(=C\c1ccccc1Br)[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene?
The InChIKey is PJRAZNOJIMDDKU-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H8BrNO2/c1-7(11(12)13)6-8-4-2-3-5-9(8)10/h2-6H,1H3/b7-6+.
What are the key properties of 1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene?
1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene has a molecular weight of 242.07 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(E)-2-nitroprop-1-enyl]benzene is sourced from PubChem (CID 14929119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).