4-methylpentan-2-yl 3-chloro-4-nitrobenzoate

C13H16ClNO4 — CID 82787588

IUPAC4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
SMILESCC(C)CC(C)OC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-8(2)6-9(3)19-13(16)10-4-5-12(15(17)18)11(14)7-10/h4-5,7-9H,6H2,1-3H3
InChIKeyQYVBOYCSJSMLCV-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.84
Rot. Bonds5

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

4-methylpentan-2-yl 3-chloro-4-nitrobenzoate (PubChem CID 82787588) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is 4-methylpentan-2-yl 3-chloro-4-nitrobenzoate.

Molecular Properties

Compound Name4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
PubChem CID82787588
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC Name4-methylpentan-2-yl 3-chloro-4-nitrobenzoate
SMILESCC(C)CC(C)OC(=O)c1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C13H16ClNO4/c1-8(2)6-9(3)19-13(16)10-4-5-12(15(17)18)11(14)7-10/h4-5,7-9H,6H2,1-3H3
InChIKeyQYVBOYCSJSMLCV-UHFFFAOYSA-N
XLogP3.84
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.84
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'}

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Related Compounds

3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
pentan-2-yl 4-chloro-3-nitrobenzoate
CID 103724503
3-chloro-N,N-bis(2-methylpropyl)-4-nitrobenzamide
CID 82776447
3-chloro-N-(2-methylpropyl)-4-nitro-N-propan-2-ylbenzamide
CID 82780952
4-methylpentan-2-yl 4-chloro-3-chlorosulfonylbenzoate
CID 65397533
pentan-2-yl 3-fluoro-4-nitrobenzoate
CID 113248861
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
3-chloro-N-methyl-4-nitro-N-propan-2-ylbenzamide
CID 82781173
cyclopropylmethyl 3-chloro-4-nitrobenzoate
CID 82786874
butan-2-yl 4-fluoro-3-nitrobenzoate
CID 63841473
ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
CID 82781155
[(2R)-1-ethoxy-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate
CID 7035411

Frequently Asked Questions

What is the IUPAC name of 4-methylpentan-2-yl 3-chloro-4-nitrobenzoate?
The IUPAC name of 4-methylpentan-2-yl 3-chloro-4-nitrobenzoate (CID 82787588) is 4-methylpentan-2-yl 3-chloro-4-nitrobenzoate.
What is the SMILES notation for 4-methylpentan-2-yl 3-chloro-4-nitrobenzoate?
The canonical SMILES for 4-methylpentan-2-yl 3-chloro-4-nitrobenzoate is CC(C)CC(C)OC(=O)c1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 4-methylpentan-2-yl 3-chloro-4-nitrobenzoate?
The InChIKey is QYVBOYCSJSMLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-8(2)6-9(3)19-13(16)10-4-5-12(15(17)18)11(14)7-10/h4-5,7-9H,6H2,1-3H3.
What are the key properties of 4-methylpentan-2-yl 3-chloro-4-nitrobenzoate?
4-methylpentan-2-yl 3-chloro-4-nitrobenzoate has a molecular weight of 285.73 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentan-2-yl 3-chloro-4-nitrobenzoate is sourced from PubChem (CID 82787588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).