[(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid

C12H12N4O2 — CID 135962048

IUPAC[(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid
SMILESO=C(O)NN=Cc1cnc(Cc2ccccc2)[nH]1
InChIInChI=1S/C12H12N4O2/c17-12(18)16-14-8-10-7-13-11(15-10)6-9-4-2-1-3-5-9/h1-5,7-8,16H,6H2,(H,13,15)(H,17,18)
InChIKeyYERGSGWOZGIGFH-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.60
Rot. Bonds4

About [(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid

[(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid (PubChem CID 135962048) has the molecular formula C12H12N4O2 and a molecular weight of 244.25 g/mol. Its IUPAC name is [(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid.

Molecular Properties

Compound Name[(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid
PubChem CID135962048
Molecular FormulaC12H12N4O2
Molecular Weight244.25 g/mol
Exact Mass244.10
IUPAC Name[(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid
SMILESO=C(O)NN=Cc1cnc(Cc2ccccc2)[nH]1
InChIInChI=1S/C12H12N4O2/c17-12(18)16-14-8-10-7-13-11(15-10)6-9-4-2-1-3-5-9/h1-5,7-8,16H,6H2,(H,13,15)(H,17,18)
InChIKeyYERGSGWOZGIGFH-UHFFFAOYSA-N
XLogP1.60
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1H-imidazole-5-sulfonic acid
CID 141090787
N-[(2-benzyl-1H-imidazol-5-yl)methyl]ethanamine
CID 63108604
2-benzyl-N-[(Z)-(2-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526607
2-benzyl-N-[(Z)-(4-methylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526687
2-benzyl-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526685
2-benzyl-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526697
2-benzyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526709
3-phenyl-N-[(Z)-pyridin-2-ylmethylideneamino]propanamide
CID 6138310
benzyl N-[(E)-1H-pyrrol-2-ylmethylideneamino]carbamate
CID 135770392
(3S)-3-[[(2S)-2-[(2-benzyl-1H-imidazole-5-carbonyl)amino]propanoyl]amino]-4-oxobutanoic acid
CID 22881960
2-benzyl-N-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526681
2-(2-benzylphenoxy)-N-[(Z)-pyridin-2-ylmethylideneamino]acetamide
CID 9359665

Frequently Asked Questions

What is the IUPAC name of [(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid?
The IUPAC name of [(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid (CID 135962048) is [(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid.
What is the SMILES notation for [(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid?
The canonical SMILES for [(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid is O=C(O)NN=Cc1cnc(Cc2ccccc2)[nH]1.
What is the InChIKey of [(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid?
The InChIKey is YERGSGWOZGIGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2/c17-12(18)16-14-8-10-7-13-11(15-10)6-9-4-2-1-3-5-9/h1-5,7-8,16H,6H2,(H,13,15)(H,17,18).
What are the key properties of [(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid?
[(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid has a molecular weight of 244.25 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-benzyl-1H-imidazol-5-yl)methylideneamino]carbamic acid is sourced from PubChem (CID 135962048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).