N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide

C12H11N3O3 — CID 110863230

IUPACN-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O3/c1-15-6-13-5-9(15)12(16)14-8-2-3-10-11(4-8)18-7-17-10/h2-6H,7H2,1H3,(H,14,16)
InChIKeyJBNLSDQLPWBHHN-UHFFFAOYSA-N
MW245.24 g/mol
LogP1.40
Rot. Bonds2

About N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide

N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide (PubChem CID 110863230) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide
PubChem CID110863230
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C12H11N3O3/c1-15-6-13-5-9(15)12(16)14-8-2-3-10-11(4-8)18-7-17-10/h2-6H,7H2,1H3,(H,14,16)
InChIKeyJBNLSDQLPWBHHN-UHFFFAOYSA-N
XLogP1.40
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-methylpyrazole-3-carboxamide
CID 6470985
3-(1,3-benzodioxol-5-ylcarbamoyl)-1-methylpyrazole-5-carboxylic acid
CID 4155928
N-(1,3-benzodioxol-5-yl)-4-bromo-1-methylpyrazole-5-carboxamide
CID 19579445
N-(1,3-benzodioxol-5-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 17439489
N-(1,3-benzodioxol-5-yl)-1,3-oxazole-5-carboxamide
CID 96596349
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazine-1-carbonyl)pyridine-3-carboxamide
CID 109104512
N-(1,3-benzodioxol-5-yl)-5-ethoxy-1-methyl-4-oxopyridine-2-carboxamide
CID 30859004
4-amino-N-(1,3-benzodioxol-5-yl)pyridine-3-carboxamide
CID 81235040
N-(1,3-benzodioxol-5-yl)-5-methyl-1,2-oxazole-3-carboxamide
CID 4078365
N-(1,3-benzodioxol-5-yl)-2-methyl-1,3-thiazole-5-carboxamide
CID 110863143
N-(1,3-benzodioxol-5-yl)-5-(4-methylpiperazin-1-yl)pyridine-2-carboxamide
CID 109186573
N-(1,3-benzodioxol-5-yl)-4-bromo-1-cyclopropylpyrrole-2-carboxamide
CID 43641280

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide (CID 110863230) is N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide?
The InChIKey is JBNLSDQLPWBHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c1-15-6-13-5-9(15)12(16)14-8-2-3-10-11(4-8)18-7-17-10/h2-6H,7H2,1H3,(H,14,16).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide has a molecular weight of 245.24 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 110863230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).