[tert-butyl(nitroso)amino] benzoate

C11H14N2O3 — CID 86098662

IUPAC[tert-butyl(nitroso)amino] benzoate
SMILESCC(C)(C)N(N=O)OC(=O)c1ccccc1
InChIInChI=1S/C11H14N2O3/c1-11(2,3)13(12-15)16-10(14)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyKLGZFITXWIRALH-UHFFFAOYSA-N
MW222.24 g/mol
LogP2.54
Rot. Bonds3

About [tert-butyl(nitroso)amino] benzoate

[tert-butyl(nitroso)amino] benzoate (PubChem CID 86098662) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is [tert-butyl(nitroso)amino] benzoate.

Molecular Properties

Compound Name[tert-butyl(nitroso)amino] benzoate
PubChem CID86098662
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name[tert-butyl(nitroso)amino] benzoate
SMILESCC(C)(C)N(N=O)OC(=O)c1ccccc1
InChIInChI=1S/C11H14N2O3/c1-11(2,3)13(12-15)16-10(14)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyKLGZFITXWIRALH-UHFFFAOYSA-N
XLogP2.54
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [tert-butyl(nitroso)amino] benzoate 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

CID 162139404
CID 162139404
CID 162308474
CID 162308474
benzoyl benzoate;methylperoxymethane
CID 88758305
benzoyl benzenecarboperoxoate;2-tert-butylperoxy-2-methylpropane
CID 87385719
tert-butyl-[(2R)-1-oxo-1-phenylpropan-2-yl]carbamic acid
CID 118294491
[methyl(propyl)amino] benzoate
CID 87875558
benzoyl 3-tert-butylbenzoate
CID 174291385
benzoyl benzoate;N,N-dimethylethanamine
CID 174532013
methyl benzoate;hydrate
CID 141218240
CID 157228504
CID 157228504
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
[(2-bromophenyl)sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] benzoate
CID 53241382

Frequently Asked Questions

What is the IUPAC name of [tert-butyl(nitroso)amino] benzoate?
The IUPAC name of [tert-butyl(nitroso)amino] benzoate (CID 86098662) is [tert-butyl(nitroso)amino] benzoate.
What is the SMILES notation for [tert-butyl(nitroso)amino] benzoate?
The canonical SMILES for [tert-butyl(nitroso)amino] benzoate is CC(C)(C)N(N=O)OC(=O)c1ccccc1.
What is the InChIKey of [tert-butyl(nitroso)amino] benzoate?
The InChIKey is KLGZFITXWIRALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-11(2,3)13(12-15)16-10(14)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of [tert-butyl(nitroso)amino] benzoate?
[tert-butyl(nitroso)amino] benzoate has a molecular weight of 222.24 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [tert-butyl(nitroso)amino] benzoate is sourced from PubChem (CID 86098662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).