1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene

C11H14ClNO3 — CID 81166187

IUPAC1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
SMILESCOc1cc(CCC(C)Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClNO3/c1-8(12)3-4-9-5-10(13(14)15)7-11(6-9)16-2/h5-8H,3-4H2,1-2H3
InChIKeyYLXUAJZXRAXWER-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.16
Rot. Bonds5

About 1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene

1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene (PubChem CID 81166187) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
PubChem CID81166187
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
SMILESCOc1cc(CCC(C)Cl)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H14ClNO3/c1-8(12)3-4-9-5-10(13(14)15)7-11(6-9)16-2/h5-8H,3-4H2,1-2H3
InChIKeyYLXUAJZXRAXWER-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'}

Analyze 1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chloro-3-cyclopropylpropyl)-3-methoxy-5-nitrobenzene
CID 81166721
1-(3-methoxy-5-nitrophenyl)-4-methyl-N-propylpentan-3-amine
CID 81151807
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
2-[(3-methoxy-5-nitrophenyl)methylamino]-N-methylpropanamide
CID 81150215
4-[(3-methoxy-5-nitrophenyl)methylsulfonyl]butan-2-amine
CID 81193344
3-[(3-methoxy-5-nitrophenyl)methyl]-4-methylpentan-2-one
CID 81155215
4-[(3-methoxy-5-nitrophenyl)methylamino]pentan-1-ol
CID 81154988
2-[(3-methoxy-5-nitrophenyl)methylsulfinyl]propan-1-amine
CID 81186554
N-[(3-methoxy-5-nitrophenyl)methyl]octan-2-amine
CID 81145807
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737
2-[(3-methoxy-5-nitrophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83148806
(2S)-2-amino-3-(3-methoxy-5-nitrophenyl)propanoic acid
CID 106702750

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene?
The IUPAC name of 1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene (CID 81166187) is 1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene.
What is the SMILES notation for 1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene?
The canonical SMILES for 1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene is COc1cc(CCC(C)Cl)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene?
The InChIKey is YLXUAJZXRAXWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-8(12)3-4-9-5-10(13(14)15)7-11(6-9)16-2/h5-8H,3-4H2,1-2H3.
What are the key properties of 1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene?
1-(3-chlorobutyl)-3-methoxy-5-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 1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene is sourced from PubChem (CID 81166187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).