amino(benzyl)carbamoperoxoic acid

C8H10N2O3 — CID 139935569

IUPACamino(benzyl)carbamoperoxoic acid
SMILESNN(Cc1ccccc1)C(=O)OO
InChIInChI=1S/C8H10N2O3/c9-10(8(11)13-12)6-7-4-2-1-3-5-7/h1-5,12H,6,9H2
InChIKeyKKTZZMLWSXPEBK-UHFFFAOYSA-N
MW182.18 g/mol
LogP0.97
Rot. Bonds2

About amino(benzyl)carbamoperoxoic acid

amino(benzyl)carbamoperoxoic acid (PubChem CID 139935569) has the molecular formula C8H10N2O3 and a molecular weight of 182.18 g/mol. Its IUPAC name is amino(benzyl)carbamoperoxoic acid.

Molecular Properties

Compound Nameamino(benzyl)carbamoperoxoic acid
PubChem CID139935569
Molecular FormulaC8H10N2O3
Molecular Weight182.18 g/mol
Exact Mass182.07
IUPAC Nameamino(benzyl)carbamoperoxoic acid
SMILESNN(Cc1ccccc1)C(=O)OO
InChIInChI=1S/C8H10N2O3/c9-10(8(11)13-12)6-7-4-2-1-3-5-7/h1-5,12H,6,9H2
InChIKeyKKTZZMLWSXPEBK-UHFFFAOYSA-N
XLogP0.97
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-amino-N-benzylcarbamate;hydrochloride
CID 172789622
amino(benzyl)carbamic acid
CID 18704089
dimethyl (Z)-2-amino-3-[amino(benzyl)amino]but-2-enedioate
CID 142886062
N-benzylcyclopentanecarbohydrazide
CID 141018237
N-benzyl-2,2-dimethylbutanehydrazide
CID 178067841
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
(carbamoyloxydisulfanyl) N,N-dibenzylcarbamate
CID 88834735
methyl N-benzyl-N-methoxycarbonylcarbamate
CID 23462472
(Z)-1-[amino(benzyl)amino]ethene-1,2-diamine
CID 144632746
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
ethyl 2-[[amino(benzyl)carbamoyl]amino]acetate
CID 13133641
(2S)-2-[[amino(benzyl)carbamoyl]amino]propanoic acid
CID 139928126

Frequently Asked Questions

What is the IUPAC name of amino(benzyl)carbamoperoxoic acid?
The IUPAC name of amino(benzyl)carbamoperoxoic acid (CID 139935569) is amino(benzyl)carbamoperoxoic acid.
What is the SMILES notation for amino(benzyl)carbamoperoxoic acid?
The canonical SMILES for amino(benzyl)carbamoperoxoic acid is NN(Cc1ccccc1)C(=O)OO.
What is the InChIKey of amino(benzyl)carbamoperoxoic acid?
The InChIKey is KKTZZMLWSXPEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3/c9-10(8(11)13-12)6-7-4-2-1-3-5-7/h1-5,12H,6,9H2.
What are the key properties of amino(benzyl)carbamoperoxoic acid?
amino(benzyl)carbamoperoxoic acid has a molecular weight of 182.18 g/mol, XLogP of 0.97, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for amino(benzyl)carbamoperoxoic acid is sourced from PubChem (CID 139935569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).