1-(1-chloropentoxy)-4-nitrobenzene

C11H14ClNO3 — CID 175239946

IUPAC1-(1-chloropentoxy)-4-nitrobenzene
SMILESCCCCC(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14ClNO3/c1-2-3-4-11(12)16-10-7-5-9(6-8-10)13(14)15/h5-8,11H,2-4H2,1H3
InChIKeyOEEXPFCWIMXHAM-UHFFFAOYSA-N
MW243.69 g/mol
LogP3.73
Rot. Bonds6

About 1-(1-chloropentoxy)-4-nitrobenzene

1-(1-chloropentoxy)-4-nitrobenzene (PubChem CID 175239946) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-(1-chloropentoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1-(1-chloropentoxy)-4-nitrobenzene
PubChem CID175239946
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name1-(1-chloropentoxy)-4-nitrobenzene
SMILESCCCCC(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14ClNO3/c1-2-3-4-11(12)16-10-7-5-9(6-8-10)13(14)15/h5-8,11H,2-4H2,1H3
InChIKeyOEEXPFCWIMXHAM-UHFFFAOYSA-N
XLogP3.73
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 53.73
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-(1-chloropentoxy)-4-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-hexan-3-yloxy-4-nitrobenzene
CID 147757571
2-chloro-1-(4-nitrophenyl)hexan-1-one
CID 174799830
1-hex-1-en-3-yloxy-4-nitrobenzene
CID 58105900
methyl 2-(4-nitrophenoxy)dodecanoate
CID 67897730
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
1-hexan-2-yl-4-nitrobenzene
CID 57119541
1-nitro-4-octadecoxybenzene
CID 4258205
(2R)-2-(4-nitrophenoxy)tetradecanehydrazide
CID 95240315
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
1-(2-chloro-3-ethylheptyl)-4-nitrobenzene
CID 63518841
3-(4-chlorophenyl)-N,N-dimethyl-3-(4-nitrophenoxy)propan-1-amine
CID 12874828
1-nitro-4-(4-pentoxyphenyl)benzene
CID 4261688

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloropentoxy)-4-nitrobenzene?
The IUPAC name of 1-(1-chloropentoxy)-4-nitrobenzene (CID 175239946) is 1-(1-chloropentoxy)-4-nitrobenzene.
What is the SMILES notation for 1-(1-chloropentoxy)-4-nitrobenzene?
The canonical SMILES for 1-(1-chloropentoxy)-4-nitrobenzene is CCCCC(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(1-chloropentoxy)-4-nitrobenzene?
The InChIKey is OEEXPFCWIMXHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-2-3-4-11(12)16-10-7-5-9(6-8-10)13(14)15/h5-8,11H,2-4H2,1H3.
What are the key properties of 1-(1-chloropentoxy)-4-nitrobenzene?
1-(1-chloropentoxy)-4-nitrobenzene has a molecular weight of 243.69 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloropentoxy)-4-nitrobenzene is sourced from PubChem (CID 175239946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).