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

C11H11BrClNO2 — CID 114385842

IUPAC4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene
SMILESCC/C(=C/c1ccc(Br)cc1[N+](=O)[O-])CCl
InChIInChI=1S/C11H11BrClNO2/c1-2-8(7-13)5-9-3-4-10(12)6-11(9)14(15)16/h3-6H,2,7H2,1H3/b8-5-
InChIKeyWURXEPWPCWTRAL-YVMONPNESA-N
MW304.57 g/mol
LogP4.39
Rot. Bonds4

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

4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene (PubChem CID 114385842) has the molecular formula C11H11BrClNO2 and a molecular weight of 304.57 g/mol. Its IUPAC name is 4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene
PubChem CID114385842
Molecular FormulaC11H11BrClNO2
Molecular Weight304.57 g/mol
Exact Mass302.97
IUPAC Name4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene
SMILESCC/C(=C/c1ccc(Br)cc1[N+](=O)[O-])CCl
InChIInChI=1S/C11H11BrClNO2/c1-2-8(7-13)5-9-3-4-10(12)6-11(9)14(15)16/h3-6H,2,7H2,1H3/b8-5-
InChIKeyWURXEPWPCWTRAL-YVMONPNESA-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

(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]butanal
CID 114385835
1-bromo-4-[2-(chloromethyl)but-1-enyl]-2-nitrobenzene
CID 79334466
(Z)-3-(4-bromo-2-nitrophenyl)-2-methylprop-2-en-1-amine
CID 114385854
ethyl 2-[(4-bromo-2-nitrophenyl)methylidene]butanoate
CID 168984405
(2Z)-2-[(4-bromo-2-nitrophenyl)methylidene]-N-tert-butyl-3-methylbutan-1-amine
CID 114385867
(E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine
CID 103092672
(NE)-N-[(4-bromo-2-nitrophenyl)methylidene]hydroxylamine
CID 114385733
(E)-4-(4-bromo-2-nitrophenyl)but-3-en-2-one
CID 114385821
tert-butyl (E)-3-(4-bromo-2-nitrophenyl)-2-(cyanomethyl)prop-2-enoate
CID 176640075
sodium;4-bromo-1-methyl-2-nitrobenzene;hydride
CID 174661083
4-bromo-2-fluoro-1-(2-nitrobut-1-enyl)benzene
CID 76912988
4-bromo-2-(2-nitrobut-1-enyl)phenol
CID 175481169

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene?
The IUPAC name of 4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene (CID 114385842) is 4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene is CC/C(=C/c1ccc(Br)cc1[N+](=O)[O-])CCl.
What is the InChIKey of 4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene?
The InChIKey is WURXEPWPCWTRAL-YVMONPNESA-N. The full InChI is InChI=1S/C11H11BrClNO2/c1-2-8(7-13)5-9-3-4-10(12)6-11(9)14(15)16/h3-6H,2,7H2,1H3/b8-5-.
What are the key properties of 4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene?
4-bromo-1-[(Z)-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 4-bromo-1-[(Z)-2-(chloromethyl)but-1-enyl]-2-nitrobenzene is sourced from PubChem (CID 114385842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).