1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene

C11H12ClNO2 — CID 170499578

IUPAC1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene
SMILESCc1cccc(C=CCCCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO2/c1-9-5-4-7-10(6-2-3-8-12)11(9)13(14)15/h2,4-7H,3,8H2,1H3
InChIKeyKJRYROQCNXMVKP-UHFFFAOYSA-N
MW225.68 g/mol
LogP3.55
Rot. Bonds4

About 1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene

1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene (PubChem CID 170499578) has the molecular formula C11H12ClNO2 and a molecular weight of 225.68 g/mol. Its IUPAC name is 1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene
PubChem CID170499578
Molecular FormulaC11H12ClNO2
Molecular Weight225.68 g/mol
Exact Mass225.06
IUPAC Name1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene
SMILESCc1cccc(C=CCCCl)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClNO2/c1-9-5-4-7-10(6-2-3-8-12)11(9)13(14)15/h2,4-7H,3,8H2,1H3
InChIKeyKJRYROQCNXMVKP-UHFFFAOYSA-N
XLogP3.55
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.68
LogP ≤ 53.55
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

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2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene
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3-[(E)-4-chlorobut-1-enyl]-4-methylfuran
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1-methyl-2,3-dinitrobenzene;hydrate
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene?
The IUPAC name of 1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene (CID 170499578) is 1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene?
The canonical SMILES for 1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene is Cc1cccc(C=CCCCl)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene?
The InChIKey is KJRYROQCNXMVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-9-5-4-7-10(6-2-3-8-12)11(9)13(14)15/h2,4-7H,3,8H2,1H3.
What are the key properties of 1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene?
1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene has a molecular weight of 225.68 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene is sourced from PubChem (CID 170499578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).