benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate

C13H13N3O3 — CID 123325800

IUPACbenzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1ncc(C=O)[nH]1
InChIInChI=1S/C13H13N3O3/c1-16(12-14-7-11(8-17)15-12)13(18)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,15)
InChIKeyJQNAXCLCCUFIGO-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.00
Rot. Bonds4

About benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate

benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate (PubChem CID 123325800) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate.

Molecular Properties

Compound Namebenzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate
PubChem CID123325800
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Namebenzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate
SMILESCN(C(=O)OCc1ccccc1)c1ncc(C=O)[nH]1
InChIInChI=1S/C13H13N3O3/c1-16(12-14-7-11(8-17)15-12)13(18)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,15)
InChIKeyJQNAXCLCCUFIGO-UHFFFAOYSA-N
XLogP2.00
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N,N-dimethylcarbamate
CID 12963450
S-pyridin-2-yl 2-[methyl(phenylmethoxycarbonyl)amino]benzenecarbothioate
CID 10523706
benzyl N-methyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]carbamate
CID 22883911
benzyl N-(1-formylcyclopropyl)-N-methylcarbamate
CID 129285103
benzyl(phenylmethoxycarbonyl)carbamic acid;N,N-dimethylmethanamine
CID 175696861
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl N-cyclopropyloxy-N-methylcarbamate
CID 169312845
benzyl N-(1,3-dihydroisoindol-2-yl)-N-methylcarbamate
CID 133060158
CID 156800719
CID 156800719
benzyl N-methyl-N-(5-oxopentyl)carbamate
CID 86722745
benzyl 2-triphenylsilylacetate
CID 134956777
benzyl N-acetyl-N-aminocarbamate
CID 67604274

Frequently Asked Questions

What is the IUPAC name of benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate?
The IUPAC name of benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate (CID 123325800) is benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate.
What is the SMILES notation for benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate?
The canonical SMILES for benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate is CN(C(=O)OCc1ccccc1)c1ncc(C=O)[nH]1.
What is the InChIKey of benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate?
The InChIKey is JQNAXCLCCUFIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-16(12-14-7-11(8-17)15-12)13(18)19-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,14,15).
What are the key properties of benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate?
benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate has a molecular weight of 259.26 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(5-formyl-1H-imidazol-2-yl)-N-methylcarbamate is sourced from PubChem (CID 123325800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).