N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine

C9H12N4O2 — CID 170464423

IUPACN-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine
SMILESCNCCC#Cc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O2/c1-7-11-8(5-3-4-6-10-2)9(12-7)13(14)15/h10H,4,6H2,1-2H3,(H,11,12)
InChIKeyOCKTUHHBJZZRPZ-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.59
Rot. Bonds3

About N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine

N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine (PubChem CID 170464423) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine.

Molecular Properties

Compound NameN-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine
PubChem CID170464423
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC NameN-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine
SMILESCNCCC#Cc1nc(C)[nH]c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O2/c1-7-11-8(5-3-4-6-10-2)9(12-7)13(14)15/h10H,4,6H2,1-2H3,(H,11,12)
InChIKeyOCKTUHHBJZZRPZ-UHFFFAOYSA-N
XLogP0.59
TPSA83.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9H-fluoren-9-ylmethyl N-[4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-ynyl]carbamate
CID 170460866
2,4-dimethyl-5-nitro-1H-imidazole
CID 135554430
2,4-dimethyl-5-nitro-1H-imidazole;hydrochloride
CID 137278553
2-methyl-5-nitro-1H-imidazole-4-thiol
CID 3628941
2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
CID 170464779
3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
CID 170464665
3-(2-methyl-5-nitro-1H-imidazol-4-yl)prop-2-en-1-amine
CID 169463672
4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine
CID 170465436
6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one
CID 170465298
4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde
CID 170464992
4-(2,6-difluoro-4-pyridinyl)-N-methylbut-3-yn-1-amine
CID 170465388
1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine
CID 170463812

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine?
The IUPAC name of N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine (CID 170464423) is N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine.
What is the SMILES notation for N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine?
The canonical SMILES for N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine is CNCCC#Cc1nc(C)[nH]c1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine?
The InChIKey is OCKTUHHBJZZRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-7-11-8(5-3-4-6-10-2)9(12-7)13(14)15/h10H,4,6H2,1-2H3,(H,11,12).
What are the key properties of N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine?
N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine has a molecular weight of 208.22 g/mol, XLogP of 0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(2-methyl-5-nitro-1H-imidazol-4-yl)but-3-yn-1-amine is sourced from PubChem (CID 170464423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).