1-bromo-4-(nitromethyl)benzene

C7H6BrNO2 — CID 11333390

IUPAC1-bromo-4-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1ccc(Br)cc1
InChIInChI=1S/C7H6BrNO2/c8-7-3-1-6(2-4-7)5-9(10)11/h1-4H,5H2
InChIKeyXELWURJCOUZILE-UHFFFAOYSA-N
MW216.03 g/mol
LogP2.23
Rot. Bonds2

About 1-bromo-4-(nitromethyl)benzene

1-bromo-4-(nitromethyl)benzene (PubChem CID 11333390) has the molecular formula C7H6BrNO2 and a molecular weight of 216.03 g/mol. Its IUPAC name is 1-bromo-4-(nitromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(nitromethyl)benzene
PubChem CID11333390
Molecular FormulaC7H6BrNO2
Molecular Weight216.03 g/mol
Exact Mass214.96
IUPAC Name1-bromo-4-(nitromethyl)benzene
SMILESO=[N+]([O-])Cc1ccc(Br)cc1
InChIInChI=1S/C7H6BrNO2/c8-7-3-1-6(2-4-7)5-9(10)11/h1-4H,5H2
InChIKeyXELWURJCOUZILE-UHFFFAOYSA-N
XLogP2.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.03
LogP ≤ 52.23
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

trans-4-Bromo-beta-nitrostyrene
CID 688204
(Nitromethyl)benzene
CID 69321
4-Bromobenzylisocyanide
CID 2756842
4-Bromobenzyl azide
CID 10987565
(1,2-Dibromo-2-nitroethyl)benzene
CID 226114
1-bromo-4-[(Z)-2-nitroethenyl]benzene
CID 92523898
1-Bromo-4-(2-nitroethenyl)benzene
CID 274841
Nitrobenzylbromide
CID 11356361
Methane, (2-bromophenyl)dinitro-
CID 23423932
1-Bromo-4-(1-nitropropan-2-yl)benzene
CID 13700067
[Dibromo(nitro)methyl]benzene
CID 15093571
N-(4-bromo-benzyl)-hydroxylamine
CID 18789540

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(nitromethyl)benzene?
The IUPAC name of 1-bromo-4-(nitromethyl)benzene (CID 11333390) is 1-bromo-4-(nitromethyl)benzene.
What is the SMILES notation for 1-bromo-4-(nitromethyl)benzene?
The canonical SMILES for 1-bromo-4-(nitromethyl)benzene is O=[N+]([O-])Cc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(nitromethyl)benzene?
The InChIKey is XELWURJCOUZILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2/c8-7-3-1-6(2-4-7)5-9(10)11/h1-4H,5H2.
What are the key properties of 1-bromo-4-(nitromethyl)benzene?
1-bromo-4-(nitromethyl)benzene has a molecular weight of 216.03 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(nitromethyl)benzene is sourced from PubChem (CID 11333390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).