2-nitrosopropan-2-yl 4-nitrobenzoate

C10H10N2O5 — CID 58488526

IUPAC2-nitrosopropan-2-yl 4-nitrobenzoate
SMILESCC(C)(N=O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O5/c1-10(2,11-14)17-9(13)7-3-5-8(6-4-7)12(15)16/h3-6H,1-2H3
InChIKeyQMPZWIYIOBSCDM-UHFFFAOYSA-N
MW238.20 g/mol
LogP2.25
Rot. Bonds4

About 2-nitrosopropan-2-yl 4-nitrobenzoate

2-nitrosopropan-2-yl 4-nitrobenzoate (PubChem CID 58488526) has the molecular formula C10H10N2O5 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-nitrosopropan-2-yl 4-nitrobenzoate.

Molecular Properties

Compound Name2-nitrosopropan-2-yl 4-nitrobenzoate
PubChem CID58488526
Molecular FormulaC10H10N2O5
Molecular Weight238.20 g/mol
Exact Mass238.06
IUPAC Name2-nitrosopropan-2-yl 4-nitrobenzoate
SMILESCC(C)(N=O)OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O5/c1-10(2,11-14)17-9(13)7-3-5-8(6-4-7)12(15)16/h3-6H,1-2H3
InChIKeyQMPZWIYIOBSCDM-UHFFFAOYSA-N
XLogP2.25
TPSA98.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 52.25
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

2,2-dimethylpropanoyl 4-nitrobenzoate
CID 15272769
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
1,4-dinitrobenzene;nitrous acid
CID 174371180
trimethylsilyl 4-nitrobenzoate
CID 12579305
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
4-nitrobenzoic acid;trimethylsilane
CID 175438853
[1-[3,5-bis(trifluoromethyl)phenyl]-1-(4-methylphenyl)ethyl] 4-nitrobenzoate
CID 101172812
tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate
CID 130434410
(4-tert-butylphenyl)methyl 4-nitrobenzoate
CID 976076
[2-methyl-3-(4-nitrophenyl)-3-oxopropanoyl] 4-nitrobenzoate
CID 118967919
tert-butyl 4-[(4-nitrobenzoyl)carbamothioylamino]benzoate
CID 139669943
[tert-butyl(2-methylbutan-2-yl)amino] 4-nitrobenzoate
CID 145084820

Frequently Asked Questions

What is the IUPAC name of 2-nitrosopropan-2-yl 4-nitrobenzoate?
The IUPAC name of 2-nitrosopropan-2-yl 4-nitrobenzoate (CID 58488526) is 2-nitrosopropan-2-yl 4-nitrobenzoate.
What is the SMILES notation for 2-nitrosopropan-2-yl 4-nitrobenzoate?
The canonical SMILES for 2-nitrosopropan-2-yl 4-nitrobenzoate is CC(C)(N=O)OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-nitrosopropan-2-yl 4-nitrobenzoate?
The InChIKey is QMPZWIYIOBSCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5/c1-10(2,11-14)17-9(13)7-3-5-8(6-4-7)12(15)16/h3-6H,1-2H3.
What are the key properties of 2-nitrosopropan-2-yl 4-nitrobenzoate?
2-nitrosopropan-2-yl 4-nitrobenzoate has a molecular weight of 238.20 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitrosopropan-2-yl 4-nitrobenzoate is sourced from PubChem (CID 58488526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).