N-(3-azidopropyl)-1-methylimidazole-4-carboxamide

C8H12N6O — CID 107974564

IUPACN-(3-azidopropyl)-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCCCN=[N+]=[N-])c1
InChIInChI=1S/C8H12N6O/c1-14-5-7(11-6-14)8(15)10-3-2-4-12-13-9/h5-6H,2-4H2,1H3,(H,10,15)
InChIKeyXNMYJWOMIRYQDP-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.85
Rot. Bonds5

About N-(3-azidopropyl)-1-methylimidazole-4-carboxamide

N-(3-azidopropyl)-1-methylimidazole-4-carboxamide (PubChem CID 107974564) has the molecular formula C8H12N6O and a molecular weight of 208.22 g/mol. Its IUPAC name is N-(3-azidopropyl)-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-azidopropyl)-1-methylimidazole-4-carboxamide
PubChem CID107974564
Molecular FormulaC8H12N6O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC NameN-(3-azidopropyl)-1-methylimidazole-4-carboxamide
SMILESCn1cnc(C(=O)NCCCN=[N+]=[N-])c1
InChIInChI=1S/C8H12N6O/c1-14-5-7(11-6-14)8(15)10-3-2-4-12-13-9/h5-6H,2-4H2,1H3,(H,10,15)
InChIKeyXNMYJWOMIRYQDP-UHFFFAOYSA-N
XLogP0.85
TPSA95.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(3-azidopropyl)-2-methylpyrazole-3-carboxamide
CID 61344724
N-(3-azidopropyl)pyrazine-2-carboxamide
CID 62199377
N-[3-(4-chloropyrazol-1-yl)propyl]-1-methylimidazole-4-carboxamide
CID 118781993
1-methyl-N-[2-(4-methylimidazol-1-yl)ethyl]imidazole-4-carboxamide
CID 134372971
N-[2-(2-hydroxypropylamino)ethyl]-1-methylimidazole-4-carboxamide
CID 107973596
N-[2-(4-aminopyrazol-1-yl)ethyl]-1-methylimidazole-4-carboxamide
CID 107971078
N-(3-azidopropyl)-2-ethyl-5-methylpyrazole-3-carboxamide
CID 66122444
N-(cyclopropylmethyl)-1-methylimidazole-4-carboxamide
CID 130626722
N-(2-azidoethyl)-1,3-dimethylpyrazole-4-carboxamide
CID 102802240
N-(4-azidobutyl)-1-methylindazole-3-carboxamide
CID 106386463
N-(3-chloro-2,2-dimethylpropyl)-1-methylimidazole-4-carboxamide
CID 107975187
N-(4-azidobutyl)-1,5-dimethylpyrazole-4-carboxamide
CID 106386535

Frequently Asked Questions

What is the IUPAC name of N-(3-azidopropyl)-1-methylimidazole-4-carboxamide?
The IUPAC name of N-(3-azidopropyl)-1-methylimidazole-4-carboxamide (CID 107974564) is N-(3-azidopropyl)-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-(3-azidopropyl)-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-(3-azidopropyl)-1-methylimidazole-4-carboxamide is Cn1cnc(C(=O)NCCCN=[N+]=[N-])c1.
What is the InChIKey of N-(3-azidopropyl)-1-methylimidazole-4-carboxamide?
The InChIKey is XNMYJWOMIRYQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N6O/c1-14-5-7(11-6-14)8(15)10-3-2-4-12-13-9/h5-6H,2-4H2,1H3,(H,10,15).
What are the key properties of N-(3-azidopropyl)-1-methylimidazole-4-carboxamide?
N-(3-azidopropyl)-1-methylimidazole-4-carboxamide has a molecular weight of 208.22 g/mol, XLogP of 0.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-azidopropyl)-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 107974564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).