1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene

C14H20ClNO3 — CID 114088114

IUPAC1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene
SMILESCc1cc(C)c([N+](=O)[O-])cc1OCCC(C)CCCl
InChIInChI=1S/C14H20ClNO3/c1-10(4-6-15)5-7-19-14-9-13(16(17)18)11(2)8-12(14)3/h8-10H,4-7H2,1-3H3
InChIKeyDHLNQMRGIZZLIJ-UHFFFAOYSA-N
MW285.77 g/mol
LogP4.25
Rot. Bonds7

About 1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene

1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene (PubChem CID 114088114) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene.

Molecular Properties

Compound Name1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene
PubChem CID114088114
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene
SMILESCc1cc(C)c([N+](=O)[O-])cc1OCCC(C)CCCl
InChIInChI=1S/C14H20ClNO3/c1-10(4-6-15)5-7-19-14-9-13(16(17)18)11(2)8-12(14)3/h8-10H,4-7H2,1-3H3
InChIKeyDHLNQMRGIZZLIJ-UHFFFAOYSA-N
XLogP4.25
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 54.25
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'}

Analyze 1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-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

2-[2-(2,4-dimethyl-5-nitrophenoxy)ethoxy]ethanamine
CID 114088127
1-bromo-2-(5-chloro-3-methylpentoxy)-3-nitrobenzene
CID 81499560
1-(3-bromo-2-methylpropoxy)-2,5-dimethyl-4-nitrobenzene
CID 64995895
2-(2,4-dimethyl-5-nitrophenoxy)propanoic acid
CID 70074643
1-(2,5-dimethyl-4-nitrophenoxy)propan-2-ol
CID 65277371
6-(2,5-dimethyl-4-nitrophenoxy)hexan-1-ol
CID 103867890
3-(2,5-dimethyl-4-nitrophenoxy)propanoic acid
CID 63180569
1-[2-(bromomethyl)-3-methylbutoxy]-2,5-dimethyl-4-nitrobenzene
CID 65011716
2-bromo-5-(5-chloro-3-methylpentoxy)-1,3-dimethylbenzene
CID 107723041
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
4-[4-(1-aminoethyl)-2-methyl-5-nitrophenoxy]butanoic acid
CID 58584006
3-(2,5-dimethyl-4-nitrophenoxy)-2,2-dimethylpropane-1-sulfonyl chloride
CID 64999520

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene?
The IUPAC name of 1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene (CID 114088114) is 1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene.
What is the SMILES notation for 1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene?
The canonical SMILES for 1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene is Cc1cc(C)c([N+](=O)[O-])cc1OCCC(C)CCCl.
What is the InChIKey of 1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene?
The InChIKey is DHLNQMRGIZZLIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-10(4-6-15)5-7-19-14-9-13(16(17)18)11(2)8-12(14)3/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene?
1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene has a molecular weight of 285.77 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methylpentoxy)-2,4-dimethyl-5-nitrobenzene is sourced from PubChem (CID 114088114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).