N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide

C9H15N5O3 — CID 101218780

IUPACN-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide
SMILESCn1c([N+](=O)[O-])cnc1C(=O)NCCCCN
InChIInChI=1S/C9H15N5O3/c1-13-7(14(16)17)6-12-8(13)9(15)11-5-3-2-4-10/h6H,2-5,10H2,1H3,(H,11,15)
InChIKeyLZYLDWVNRATHCC-UHFFFAOYSA-N
MW241.25 g/mol
LogP-0.20
Rot. Bonds6

About N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide

N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide (PubChem CID 101218780) has the molecular formula C9H15N5O3 and a molecular weight of 241.25 g/mol. Its IUPAC name is N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide
PubChem CID101218780
Molecular FormulaC9H15N5O3
Molecular Weight241.25 g/mol
Exact Mass241.12
IUPAC NameN-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide
SMILESCn1c([N+](=O)[O-])cnc1C(=O)NCCCCN
InChIInChI=1S/C9H15N5O3/c1-13-7(14(16)17)6-12-8(13)9(15)11-5-3-2-4-10/h6H,2-5,10H2,1H3,(H,11,15)
InChIKeyLZYLDWVNRATHCC-UHFFFAOYSA-N
XLogP-0.20
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide?
The IUPAC name of N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide (CID 101218780) is N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide.
What is the SMILES notation for N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide?
The canonical SMILES for N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide is Cn1c([N+](=O)[O-])cnc1C(=O)NCCCCN.
What is the InChIKey of N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide?
The InChIKey is LZYLDWVNRATHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O3/c1-13-7(14(16)17)6-12-8(13)9(15)11-5-3-2-4-10/h6H,2-5,10H2,1H3,(H,11,15).
What are the key properties of N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide?
N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide has a molecular weight of 241.25 g/mol, XLogP of -0.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-1-methyl-5-nitroimidazole-2-carboxamide is sourced from PubChem (CID 101218780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).