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

C11H12ClNO3 — CID 170499814

IUPAC2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene
SMILESCOc1cccc([N+](=O)[O-])c1C=CCCCl
InChIInChI=1S/C11H12ClNO3/c1-16-11-7-4-6-10(13(14)15)9(11)5-2-3-8-12/h2,4-7H,3,8H2,1H3
InChIKeyCHCBUDBBSGOMSJ-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.25
Rot. Bonds5

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

2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene (PubChem CID 170499814) has the molecular formula C11H12ClNO3 and a molecular weight of 241.67 g/mol. Its IUPAC name is 2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene.

Molecular Properties

Compound Name2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene
PubChem CID170499814
Molecular FormulaC11H12ClNO3
Molecular Weight241.67 g/mol
Exact Mass241.05
IUPAC Name2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene
SMILESCOc1cccc([N+](=O)[O-])c1C=CCCCl
InChIInChI=1S/C11H12ClNO3/c1-16-11-7-4-6-10(13(14)15)9(11)5-2-3-8-12/h2,4-7H,3,8H2,1H3
InChIKeyCHCBUDBBSGOMSJ-UHFFFAOYSA-N
XLogP3.25
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-(2-methoxy-6-nitrophenyl)but-3-enal
CID 170482533
S-[3-(2-methoxy-6-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457896
1-(4-chlorobut-1-enyl)-3-methyl-2-nitrobenzene
CID 170499578
(E)-N-(2-methoxyphenyl)-3-(2-nitrophenyl)prop-2-en-1-imine
CID 139070229
(E)-2-[2-(difluoromethoxy)-6-nitrophenyl]-N,N-dimethylethenamine
CID 88921202
4-(2-methyl-6-nitrophenyl)but-3-enal
CID 170482299
N-ethyl-2-methoxy-6-nitroaniline
CID 89287909
2-methoxy-6-nitrobenzenesulfonic acid;hydrochloride
CID 88827921
4-chloro-2-(4-chlorobut-1-enyl)-6-nitroaniline
CID 170499727
1-(2-methoxyphenyl)-2-nitrobenzene
CID 818687
1-(4-chlorobut-1-enyl)-3-methoxy-5-nitrobenzene
CID 170499806
2-(ethoxymethyl)-1-methoxy-3-nitrobenzene
CID 122651743

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene?
The IUPAC name of 2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene (CID 170499814) is 2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene.
What is the SMILES notation for 2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene?
The canonical SMILES for 2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene is COc1cccc([N+](=O)[O-])c1C=CCCCl.
What is the InChIKey of 2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene?
The InChIKey is CHCBUDBBSGOMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO3/c1-16-11-7-4-6-10(13(14)15)9(11)5-2-3-8-12/h2,4-7H,3,8H2,1H3.
What are the key properties of 2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene?
2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene has a molecular weight of 241.67 g/mol, XLogP of 3.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-1-enyl)-1-methoxy-3-nitrobenzene is sourced from PubChem (CID 170499814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).