propan-2-yl 2-chloro-3,5-dinitrobenzoate

C10H9ClN2O6 — CID 15728260

IUPACpropan-2-yl 2-chloro-3,5-dinitrobenzoate
SMILESCC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H9ClN2O6/c1-5(2)19-10(14)7-3-6(12(15)16)4-8(9(7)11)13(17)18/h3-5H,1-2H3
InChIKeyUYUUFBBEHDASGE-UHFFFAOYSA-N
MW288.64 g/mol
LogP2.72
Rot. Bonds4

About propan-2-yl 2-chloro-3,5-dinitrobenzoate

propan-2-yl 2-chloro-3,5-dinitrobenzoate (PubChem CID 15728260) has the molecular formula C10H9ClN2O6 and a molecular weight of 288.64 g/mol. Its IUPAC name is propan-2-yl 2-chloro-3,5-dinitrobenzoate.

Molecular Properties

Compound Namepropan-2-yl 2-chloro-3,5-dinitrobenzoate
PubChem CID15728260
Molecular FormulaC10H9ClN2O6
Molecular Weight288.64 g/mol
Exact Mass288.01
IUPAC Namepropan-2-yl 2-chloro-3,5-dinitrobenzoate
SMILESCC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H9ClN2O6/c1-5(2)19-10(14)7-3-6(12(15)16)4-8(9(7)11)13(17)18/h3-5H,1-2H3
InChIKeyUYUUFBBEHDASGE-UHFFFAOYSA-N
XLogP2.72
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.64
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide
CID 3278341
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-chloro-3,5-dinitrobenzoate
CID 126187785
N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4628423
propan-2-yl 2-methoxy-5-nitrobenzoate
CID 112722997
2-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
CID 143639792
propan-2-yl 2-hydroxy-4-nitrobenzoate
CID 131865542
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
CID 4633114
2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4633766

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-chloro-3,5-dinitrobenzoate?
The IUPAC name of propan-2-yl 2-chloro-3,5-dinitrobenzoate (CID 15728260) is propan-2-yl 2-chloro-3,5-dinitrobenzoate.
What is the SMILES notation for propan-2-yl 2-chloro-3,5-dinitrobenzoate?
The canonical SMILES for propan-2-yl 2-chloro-3,5-dinitrobenzoate is CC(C)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of propan-2-yl 2-chloro-3,5-dinitrobenzoate?
The InChIKey is UYUUFBBEHDASGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O6/c1-5(2)19-10(14)7-3-6(12(15)16)4-8(9(7)11)13(17)18/h3-5H,1-2H3.
What are the key properties of propan-2-yl 2-chloro-3,5-dinitrobenzoate?
propan-2-yl 2-chloro-3,5-dinitrobenzoate has a molecular weight of 288.64 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-chloro-3,5-dinitrobenzoate is sourced from PubChem (CID 15728260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).