N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide

C9H14N4O3 — CID 4591079

IUPACN,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide
SMILESCC(C)c1ncc([N+](=O)[O-])n1C(=O)N(C)C
InChIInChI=1S/C9H14N4O3/c1-6(2)8-10-5-7(13(15)16)12(8)9(14)11(3)4/h5-6H,1-4H3
InChIKeyHPXNJOMTUJIFMW-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.44
Rot. Bonds2

About N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide

N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide (PubChem CID 4591079) has the molecular formula C9H14N4O3 and a molecular weight of 226.24 g/mol. Its IUPAC name is N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide
PubChem CID4591079
Molecular FormulaC9H14N4O3
Molecular Weight226.24 g/mol
Exact Mass226.11
IUPAC NameN,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide
SMILESCC(C)c1ncc([N+](=O)[O-])n1C(=O)N(C)C
InChIInChI=1S/C9H14N4O3/c1-6(2)8-10-5-7(13(15)16)12(8)9(14)11(3)4/h5-6H,1-4H3
InChIKeyHPXNJOMTUJIFMW-UHFFFAOYSA-N
XLogP1.44
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,N,2-trimethyl-5-nitroimidazole-1-carboxamide
CID 154348868
5-nitro-2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]imidazole-1-carboxamide
CID 20788066
(1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 97049554
1-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 22622770
1-methyl-5-nitroimidazole-2-carbonyl bromide
CID 54569789
ethane;2-methyl-5-nitro-1-propan-2-ylimidazole
CID 143610883
1-methyl-5-nitroimidazole-2-carboxylic acid;hydrochloride
CID 70636535
N-cyclohexyl-2-methyl-5-nitroimidazole-1-carboxamide
CID 20788089
1-[(1-methyl-5-nitroimidazol-2-yl)amino]propan-2-ol
CID 130671451
2-[cyclopropyl-(1-methyl-5-nitroimidazol-2-yl)amino]acetic acid
CID 83843151
4-tert-butyl-2-[(S)-hydroxy-(1-methyl-5-nitroimidazol-2-yl)methyl]phenol
CID 76967968
1-chloro-2-methyl-5-nitroimidazole
CID 174540208

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide?
The IUPAC name of N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide (CID 4591079) is N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide?
The canonical SMILES for N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide is CC(C)c1ncc([N+](=O)[O-])n1C(=O)N(C)C.
What is the InChIKey of N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide?
The InChIKey is HPXNJOMTUJIFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O3/c1-6(2)8-10-5-7(13(15)16)12(8)9(14)11(3)4/h5-6H,1-4H3.
What are the key properties of N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide?
N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide has a molecular weight of 226.24 g/mol, XLogP of 1.44, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-nitro-2-propan-2-ylimidazole-1-carboxamide is sourced from PubChem (CID 4591079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).