methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate

C9H9N3O3 — CID 13411944

IUPACmethyl N-(1H-benzimidazol-2-yl)carbamoperoxoate
SMILESCOOC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C9H9N3O3/c1-14-15-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKeyIQGBHWOFSXAADN-UHFFFAOYSA-N
MW207.19 g/mol
LogP1.67
Rot. Bonds2

About methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate

methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate (PubChem CID 13411944) has the molecular formula C9H9N3O3 and a molecular weight of 207.19 g/mol. Its IUPAC name is methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate.

Molecular Properties

Compound Namemethyl N-(1H-benzimidazol-2-yl)carbamoperoxoate
PubChem CID13411944
Molecular FormulaC9H9N3O3
Molecular Weight207.19 g/mol
Exact Mass207.06
IUPAC Namemethyl N-(1H-benzimidazol-2-yl)carbamoperoxoate
SMILESCOOC(=O)Nc1nc2ccccc2[nH]1
InChIInChI=1S/C9H9N3O3/c1-14-15-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
InChIKeyIQGBHWOFSXAADN-UHFFFAOYSA-N
XLogP1.67
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.19
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dichlorophenol;methyl N-(1H-benzimidazol-2-yl)carbamate
CID 175010873
(2-methylphenyl) N-(1H-benzimidazol-2-yl)carbamate
CID 139747232
2-(1H-benzimidazol-2-ylcarbamoyloxy)ethylazanium
CID 7008854
hexadecyl N-(1H-benzimidazol-2-yl)carbamate
CID 140968781
1H-benzimidazol-2-ylcarbamic acid;1-(1H-benzimidazol-2-yl)-3-methylurea
CID 69462051
(2S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565252
(2S,3S)-2-amino-N-(1H-benzimidazol-2-yl)-3-methylpentanamide
CID 63565253
N-(1H-benzimidazol-2-yl)-1H-benzimidazole-2-carboxamide
CID 12620222
1,3-bis(1H-benzimidazol-2-ylcarbamoyl)-1,3-dimethylurea
CID 171986665
methyl 2-(1H-benzimidazol-2-ylamino)propanoate
CID 51059105
2-acetamido-N-(1H-benzimidazol-2-yl)acetamide
CID 60652558
2-(methoxycarbonylamino)-3H-benzimidazole-5-carboxylic acid
CID 13043986

Frequently Asked Questions

What is the IUPAC name of methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate?
The IUPAC name of methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate (CID 13411944) is methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate.
What is the SMILES notation for methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate?
The canonical SMILES for methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate is COOC(=O)Nc1nc2ccccc2[nH]1.
What is the InChIKey of methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate?
The InChIKey is IQGBHWOFSXAADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3/c1-14-15-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13).
What are the key properties of methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate?
methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate has a molecular weight of 207.19 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate is sourced from PubChem (CID 13411944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).