4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene

C11H14ClNO3 — CID 63675925

IUPAC4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
SMILESCCC(Cl)Cc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C11H14ClNO3/c1-3-9(12)6-8-4-5-10(13(14)15)11(7-8)16-2/h4-5,7,9H,3,6H2,1-2H3
InChIKeyHSHLCSAMLUZCRT-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.16
Rot. Bonds5

About 4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene

4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene (PubChem CID 63675925) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene.

Molecular Properties

Compound Name4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
PubChem CID63675925
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene
SMILESCCC(Cl)Cc1ccc([N+](=O)[O-])c(OC)c1
InChIInChI=1S/C11H14ClNO3/c1-3-9(12)6-8-4-5-10(13(14)15)11(7-8)16-2/h4-5,7,9H,3,6H2,1-2H3
InChIKeyHSHLCSAMLUZCRT-UHFFFAOYSA-N
XLogP3.16
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 53.16
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

N-ethyl-1-(3-methoxy-4-nitrophenyl)propan-2-amine
CID 63676496
4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene
CID 63678184
4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
CID 63203076
4-(2-chloro-3-methoxypropyl)-1-nitro-2-propan-2-yloxybenzene
CID 83013415
1-(3-methoxy-4-nitrophenyl)-N-propylpropan-2-amine
CID 63676901
N-ethyl-1-(3-methoxy-4-nitrophenyl)-3,3-dimethylbutan-2-amine
CID 63677111
2-methoxy-4-(4-methylpentyl)-1-nitrobenzene
CID 160677686
1-(3-methoxy-4-nitrophenyl)-3-methylbutan-2-one
CID 55233556
1-(3-methoxy-4-nitrophenyl)-N-methylmethanamine
CID 62114292
4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
CID 82161430
2-(3-methoxy-4-nitrophenyl)-N-methyl-1-phenylethanamine
CID 63675720
(3-methoxy-4-nitrophenyl)methanesulfonic acid
CID 139537525

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene?
The IUPAC name of 4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene (CID 63675925) is 4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene.
What is the SMILES notation for 4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene?
The canonical SMILES for 4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene is CCC(Cl)Cc1ccc([N+](=O)[O-])c(OC)c1.
What is the InChIKey of 4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene?
The InChIKey is HSHLCSAMLUZCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-3-9(12)6-8-4-5-10(13(14)15)11(7-8)16-2/h4-5,7,9H,3,6H2,1-2H3.
What are the key properties of 4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene?
4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene has a molecular weight of 243.69 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobutyl)-2-methoxy-1-nitrobenzene is sourced from PubChem (CID 63675925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).