2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide

C12H12ClN5O — CID 25014485

IUPAC2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide
SMILESCc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H12ClN5O/c1-6-9(11(19)18-12(14)15)17-10(16-6)7-3-2-4-8(13)5-7/h2-5H,1H3,(H,16,17)(H4,14,15,18,19)
InChIKeyXKAVGJYSFVOGGC-UHFFFAOYSA-N
MW277.72 g/mol
LogP1.45
Rot. Bonds2

About 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide

2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide (PubChem CID 25014485) has the molecular formula C12H12ClN5O and a molecular weight of 277.72 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide
PubChem CID25014485
Molecular FormulaC12H12ClN5O
Molecular Weight277.72 g/mol
Exact Mass277.07
IUPAC Name2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide
SMILESCc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N
InChIInChI=1S/C12H12ClN5O/c1-6-9(11(19)18-12(14)15)17-10(16-6)7-3-2-4-8(13)5-7/h2-5H,1H3,(H,16,17)(H4,14,15,18,19)
InChIKeyXKAVGJYSFVOGGC-UHFFFAOYSA-N
XLogP1.45
TPSA110.15 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.72
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide (CID 25014485) is 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide is Cc1[nH]c(-c2cccc(Cl)c2)nc1C(=O)N=C(N)N.
What is the InChIKey of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide?
The InChIKey is XKAVGJYSFVOGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O/c1-6-9(11(19)18-12(14)15)17-10(16-6)7-3-2-4-8(13)5-7/h2-5H,1H3,(H,16,17)(H4,14,15,18,19).
What are the key properties of 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide?
2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide has a molecular weight of 277.72 g/mol, XLogP of 1.45, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(diaminomethylidene)-5-methyl-1H-imidazole-4-carboxamide is sourced from PubChem (CID 25014485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).