nitroso 4-propan-2-ylbenzoate

C10H11NO3 — CID 87187576

IUPACnitroso 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)ON=O)cc1
InChIInChI=1S/C10H11NO3/c1-7(2)8-3-5-9(6-4-8)10(12)14-11-13/h3-7H,1-2H3
InChIKeyDEYVCTSZMPELJY-UHFFFAOYSA-N
MW193.20 g/mol
LogP2.65
Rot. Bonds3

About nitroso 4-propan-2-ylbenzoate

nitroso 4-propan-2-ylbenzoate (PubChem CID 87187576) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is nitroso 4-propan-2-ylbenzoate.

Molecular Properties

Compound Namenitroso 4-propan-2-ylbenzoate
PubChem CID87187576
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Namenitroso 4-propan-2-ylbenzoate
SMILESCC(C)c1ccc(C(=O)ON=O)cc1
InChIInChI=1S/C10H11NO3/c1-7(2)8-3-5-9(6-4-8)10(12)14-11-13/h3-7H,1-2H3
InChIKeyDEYVCTSZMPELJY-UHFFFAOYSA-N
XLogP2.65
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-amino-2-oxoethyl) 4-propan-2-ylbenzoate
CID 2505465
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
(4-methylphenyl) 4-propan-2-ylbenzoate
CID 1406523
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
ethane;1-(4-propan-2-ylphenyl)ethanone
CID 143075063
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
prop-2-ynyl 4-propan-2-ylbenzoate
CID 58591842
pentan-2-yl 4-propan-2-ylbenzoate
CID 121443905
4-(4-propan-2-ylphenoxy)benzamide
CID 142414866
methyl 4-(1-nitrosoethyl)benzoate
CID 90703909
(2-ethoxyphenyl) 4-propan-2-ylbenzoate
CID 1406532

Frequently Asked Questions

What is the IUPAC name of nitroso 4-propan-2-ylbenzoate?
The IUPAC name of nitroso 4-propan-2-ylbenzoate (CID 87187576) is nitroso 4-propan-2-ylbenzoate.
What is the SMILES notation for nitroso 4-propan-2-ylbenzoate?
The canonical SMILES for nitroso 4-propan-2-ylbenzoate is CC(C)c1ccc(C(=O)ON=O)cc1.
What is the InChIKey of nitroso 4-propan-2-ylbenzoate?
The InChIKey is DEYVCTSZMPELJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-7(2)8-3-5-9(6-4-8)10(12)14-11-13/h3-7H,1-2H3.
What are the key properties of nitroso 4-propan-2-ylbenzoate?
nitroso 4-propan-2-ylbenzoate has a molecular weight of 193.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitroso 4-propan-2-ylbenzoate is sourced from PubChem (CID 87187576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).