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

C9H8N4O3 — CID 24834823

IUPACmethyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate
SMILESCOC(=O)N(N=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C9H8N4O3/c1-16-9(14)13(12-15)8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,10,11)
InChIKeyIFNLLVNGOJTENI-UHFFFAOYSA-N
MW220.19 g/mol
LogP1.82
Rot. Bonds2

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

methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate (PubChem CID 24834823) has the molecular formula C9H8N4O3 and a molecular weight of 220.19 g/mol. Its IUPAC name is methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate.

Molecular Properties

Compound Namemethyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate
PubChem CID24834823
Molecular FormulaC9H8N4O3
Molecular Weight220.19 g/mol
Exact Mass220.06
IUPAC Namemethyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate
SMILESCOC(=O)N(N=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C9H8N4O3/c1-16-9(14)13(12-15)8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,10,11)
InChIKeyIFNLLVNGOJTENI-UHFFFAOYSA-N
XLogP1.82
TPSA87.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(1H-benzimidazol-2-yl)-N-methylcarbamate
CID 69230726
N,N-dimethyl-1H-benzimidazol-2-amine
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N-(1H-benzimidazol-2-yl)-2-methoxy-N-methylbenzamide
CID 90027417
1-(1H-benzimidazol-2-yl)-1-sulfanylurea
CID 87929261
CID 101039162
CID 101039162
1H-benzimidazol-2-ylsulfanyl acetate
CID 57284841
CID 87571724
CID 87571724
N-(2-methoxyphenyl)-N-methyl-1H-benzimidazol-2-amine
CID 115143824
N-(2-methoxyethyl)-N-methyl-1H-benzimidazol-2-amine
CID 133409792
N-methyl-N-propan-2-yl-1H-benzimidazol-2-amine
CID 90287555
methyl N-(1H-benzimidazol-2-yl)carbamoperoxoate
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1-[1H-benzimidazol-2-yl(methyl)amino]-3-methoxypropan-2-ol
CID 55125582

Frequently Asked Questions

What is the IUPAC name of methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate?
The IUPAC name of methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate (CID 24834823) is methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate.
What is the SMILES notation for methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate?
The canonical SMILES for methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate is COC(=O)N(N=O)c1nc2ccccc2[nH]1.
What is the InChIKey of methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate?
The InChIKey is IFNLLVNGOJTENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O3/c1-16-9(14)13(12-15)8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H,10,11).
What are the key properties of methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate?
methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate has a molecular weight of 220.19 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(1H-benzimidazol-2-yl)-N-nitrosocarbamate is sourced from PubChem (CID 24834823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).