1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene

C11H11BrClNO2 — CID 79334466

IUPAC1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene
SMILESCCC(=Cc1ccc(Br)c([N+](=O)[O-])c1)CCl
InChIInChI=1S/C11H11BrClNO2/c1-2-8(7-13)5-9-3-4-10(12)11(6-9)14(15)16/h3-6H,2,7H2,1H3
InChIKeyMGBHNSKWLAOEFF-UHFFFAOYSA-N
MW304.57 g/mol
LogP4.39
Rot. Bonds4

About 1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene

1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene (PubChem CID 79334466) has the molecular formula C11H11BrClNO2 and a molecular weight of 304.57 g/mol. Its IUPAC name is 1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene
PubChem CID79334466
Molecular FormulaC11H11BrClNO2
Molecular Weight304.57 g/mol
Exact Mass302.97
IUPAC Name1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene
SMILESCCC(=Cc1ccc(Br)c([N+](=O)[O-])c1)CCl
InChIInChI=1S/C11H11BrClNO2/c1-2-8(7-13)5-9-3-4-10(12)11(6-9)14(15)16/h3-6H,2,7H2,1H3
InChIKeyMGBHNSKWLAOEFF-UHFFFAOYSA-N
XLogP4.39
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.57
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromo-3-nitrophenyl)methylidene]butan-1-ol
CID 79334404
2-[(4-bromo-3-nitrophenyl)methylidene]-N-(2-methylpropyl)butan-1-amine
CID 79330384
1-bromo-4-(3-bromo-2-methylprop-1-enyl)-2-nitrobenzene
CID 79322182
4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 114385842
2-[(4-chloro-3-nitrophenyl)methylidene]-N-propylbutan-1-amine
CID 79328759
4-bromo-3-nitrobenzaldehyde
CID 808792
(E)-3-(4-bromo-3-nitrophenyl)prop-2-enoyl chloride
CID 91687058
1-(4-bromo-3-nitrophenyl)propan-1-one
CID 3362692
(4-bromo-3-nitrophenyl)-trimethylarsanium;nitric acid
CID 54605361
(Z)-3-(4-bromo-3-nitrophenyl)-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 124656897
3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81410959
5-[(Z)-2-(chloromethyl)but-1-enyl]-2-fluorobenzonitrile
CID 107937052

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene?
The IUPAC name of 1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene (CID 79334466) is 1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene is CCC(=Cc1ccc(Br)c([N+](=O)[O-])c1)CCl.
What is the InChIKey of 1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene?
The InChIKey is MGBHNSKWLAOEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClNO2/c1-2-8(7-13)5-9-3-4-10(12)11(6-9)14(15)16/h3-6H,2,7H2,1H3.
What are the key properties of 1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene?
1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene has a molecular weight of 304.57 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene is sourced from PubChem (CID 79334466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).