1-bromo-4-(1-nitrobutan-2-yl)benzene

C10H12BrNO2 — CID 12064953

IUPAC1-bromo-4-(1-nitrobutan-2-yl)benzene
SMILESCCC(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2/c1-2-8(7-12(13)14)9-3-5-10(11)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyZRIIFHADDXWYDD-UHFFFAOYSA-N
MW258.12 g/mol
LogP3.22
Rot. Bonds4

About 1-bromo-4-(1-nitrobutan-2-yl)benzene

1-bromo-4-(1-nitrobutan-2-yl)benzene (PubChem CID 12064953) has the molecular formula C10H12BrNO2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 1-bromo-4-(1-nitrobutan-2-yl)benzene.

Molecular Properties

Compound Name1-bromo-4-(1-nitrobutan-2-yl)benzene
PubChem CID12064953
Molecular FormulaC10H12BrNO2
Molecular Weight258.12 g/mol
Exact Mass257.01
IUPAC Name1-bromo-4-(1-nitrobutan-2-yl)benzene
SMILESCCC(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C10H12BrNO2/c1-2-8(7-12(13)14)9-3-5-10(11)6-4-9/h3-6,8H,2,7H2,1H3
InChIKeyZRIIFHADDXWYDD-UHFFFAOYSA-N
XLogP3.22
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 53.22
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
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(1,2-Dibromo-2-nitroethyl)benzene
CID 226114
1-bromo-4-[(Z)-2-nitroethenyl]benzene
CID 92523898
1-Bromo-4-[(1Z)-2-nitro-1-propen-1-yl]benzene
CID 19261750
1-Bromo-4-(2-nitro-vinyl)-benzene
CID 274841
1-Bromo-4-(nitromethyl)benzene
CID 11333390
1-Methyl-4-(1-nitropropan-2-yl)benzene
CID 10986858
(2-Bromo-2-nitroethyl)benzene
CID 11276267
[(2R)-1-nitropropan-2-yl]benzene
CID 11355676
(3-Methyl-1-nitrobutan-2-yl)benzene
CID 11401292
(1-Methyl-2-nitropropyl)benzene
CID 14784362

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(1-nitrobutan-2-yl)benzene?
The IUPAC name of 1-bromo-4-(1-nitrobutan-2-yl)benzene (CID 12064953) is 1-bromo-4-(1-nitrobutan-2-yl)benzene.
What is the SMILES notation for 1-bromo-4-(1-nitrobutan-2-yl)benzene?
The canonical SMILES for 1-bromo-4-(1-nitrobutan-2-yl)benzene is CCC(C[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(1-nitrobutan-2-yl)benzene?
The InChIKey is ZRIIFHADDXWYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-2-8(7-12(13)14)9-3-5-10(11)6-4-9/h3-6,8H,2,7H2,1H3.
What are the key properties of 1-bromo-4-(1-nitrobutan-2-yl)benzene?
1-bromo-4-(1-nitrobutan-2-yl)benzene has a molecular weight of 258.12 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(1-nitrobutan-2-yl)benzene is sourced from PubChem (CID 12064953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).