1-(4-chloro-2-nitrophenyl)pentan-3-ol

C11H14ClNO3 — CID 62100784

IUPAC1-(4-chloro-2-nitrophenyl)pentan-3-ol
SMILESCCC(O)CCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO3/c1-2-10(14)6-4-8-3-5-9(12)7-11(8)13(15)16/h3,5,7,10,14H,2,4,6H2,1H3
InChIKeyQLAMPBKVBWTMIY-UHFFFAOYSA-N
MW243.69 g/mol
LogP2.95
Rot. Bonds5

About 1-(4-chloro-2-nitrophenyl)pentan-3-ol

1-(4-chloro-2-nitrophenyl)pentan-3-ol (PubChem CID 62100784) has the molecular formula C11H14ClNO3 and a molecular weight of 243.69 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)pentan-3-ol.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)pentan-3-ol
PubChem CID62100784
Molecular FormulaC11H14ClNO3
Molecular Weight243.69 g/mol
Exact Mass243.07
IUPAC Name1-(4-chloro-2-nitrophenyl)pentan-3-ol
SMILESCCC(O)CCc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClNO3/c1-2-10(14)6-4-8-3-5-9(12)7-11(8)13(15)16/h3,5,7,10,14H,2,4,6H2,1H3
InChIKeyQLAMPBKVBWTMIY-UHFFFAOYSA-N
XLogP2.95
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-chloro-2-nitrophenyl)pentan-3-ol 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

3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117
propan-2-yl 4-(4-chloro-2-nitrophenyl)-2-oxobutanoate
CID 18370599
1-(3-bromopropyl)-4-chloro-2-nitrobenzene
CID 118835847
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
N-[2-(4-chloro-2-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62549710
2-(4-chloro-2-nitrophenyl)-1-cyclopropylethanol
CID 63353057
2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
CID 62102432
4-[(4-chloro-2-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66233499
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)pentan-3-ol?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)pentan-3-ol (CID 62100784) is 1-(4-chloro-2-nitrophenyl)pentan-3-ol.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)pentan-3-ol?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)pentan-3-ol is CCC(O)CCc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)pentan-3-ol?
The InChIKey is QLAMPBKVBWTMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO3/c1-2-10(14)6-4-8-3-5-9(12)7-11(8)13(15)16/h3,5,7,10,14H,2,4,6H2,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)pentan-3-ol?
1-(4-chloro-2-nitrophenyl)pentan-3-ol has a molecular weight of 243.69 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)pentan-3-ol is sourced from PubChem (CID 62100784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).