pentan-2-yl 4-chloro-3-nitrobenzoate

C12H14ClNO4 — CID 103724503

IUPACpentan-2-yl 4-chloro-3-nitrobenzoate
SMILESCCCC(C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClNO4/c1-3-4-8(2)18-12(15)9-5-6-10(13)11(7-9)14(16)17/h5-8H,3-4H2,1-2H3
InChIKeyIYEUITIRCRNVDS-UHFFFAOYSA-N
MW271.70 g/mol
LogP3.59
Rot. Bonds5

About pentan-2-yl 4-chloro-3-nitrobenzoate

pentan-2-yl 4-chloro-3-nitrobenzoate (PubChem CID 103724503) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is pentan-2-yl 4-chloro-3-nitrobenzoate.

Molecular Properties

Compound Namepentan-2-yl 4-chloro-3-nitrobenzoate
PubChem CID103724503
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Namepentan-2-yl 4-chloro-3-nitrobenzoate
SMILESCCCC(C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14ClNO4/c1-3-4-8(2)18-12(15)9-5-6-10(13)11(7-9)14(16)17/h5-8H,3-4H2,1-2H3
InChIKeyIYEUITIRCRNVDS-UHFFFAOYSA-N
XLogP3.59
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze pentan-2-yl 4-chloro-3-nitrobenzoate 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

[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411
pentan-2-yl 3-fluoro-4-nitrobenzoate
CID 113248861
[(2R)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 9412485
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
CID 82787588
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7764934
3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7765022
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-chloro-3-nitrobenzoate
CID 7594531
[2-[4-[(2S)-butan-2-yl]phenyl]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7865832
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
pentan-2-yl 3,4-difluorobenzoate
CID 91716937

Frequently Asked Questions

What is the IUPAC name of pentan-2-yl 4-chloro-3-nitrobenzoate?
The IUPAC name of pentan-2-yl 4-chloro-3-nitrobenzoate (CID 103724503) is pentan-2-yl 4-chloro-3-nitrobenzoate.
What is the SMILES notation for pentan-2-yl 4-chloro-3-nitrobenzoate?
The canonical SMILES for pentan-2-yl 4-chloro-3-nitrobenzoate is CCCC(C)OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of pentan-2-yl 4-chloro-3-nitrobenzoate?
The InChIKey is IYEUITIRCRNVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-3-4-8(2)18-12(15)9-5-6-10(13)11(7-9)14(16)17/h5-8H,3-4H2,1-2H3.
What are the key properties of pentan-2-yl 4-chloro-3-nitrobenzoate?
pentan-2-yl 4-chloro-3-nitrobenzoate has a molecular weight of 271.70 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yl 4-chloro-3-nitrobenzoate is sourced from PubChem (CID 103724503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).