N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine

C12H14N4O2 — CID 3649622

IUPACN-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine
SMILESCCN(c1ccccc1)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C12H14N4O2/c1-3-15(10-7-5-4-6-8-10)12-11(16(17)18)13-9-14(12)2/h4-9H,3H2,1-2H3
InChIKeyMGBHDPZCSDQDDO-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.49
Rot. Bonds4

About N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine

N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine (PubChem CID 3649622) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine
PubChem CID3649622
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine
SMILESCCN(c1ccccc1)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C12H14N4O2/c1-3-15(10-7-5-4-6-8-10)12-11(16(17)18)13-9-14(12)2/h4-9H,3H2,1-2H3
InChIKeyMGBHDPZCSDQDDO-UHFFFAOYSA-N
XLogP2.49
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.49
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'-benzyl-N'-(3-methyl-5-nitroimidazol-4-yl)ethane-1,2-diamine
CID 106511814
N-[(4-ethylphenyl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
CID 18095360
4-N,6-N-diethyl-5-nitro-4-N,6-N-diphenylpyrimidine-4,6-diamine
CID 23478131
3-methyl-5-nitro-N-phenylimidazol-4-amine
CID 2837298
N-(2,3-dihydro-1H-inden-1-yl)-N,3-dimethyl-5-nitroimidazol-4-amine
CID 47146024
N'-(3-methyl-5-nitroimidazol-4-yl)-1-phenylethane-1,2-diamine
CID 63120938
2-[(3-methyl-5-nitroimidazol-4-yl)-prop-2-ynylamino]acetic acid
CID 79273559
N-[(5-chlorothiophen-2-yl)methyl]-N,3-dimethyl-5-nitroimidazol-4-amine
CID 18095294
6-N-benzyl-4-N-ethyl-6-N-methyl-5-nitro-4-N-phenylpyrimidine-4,6-diamine
CID 23477888
3-methyl-5-nitro-N-[(2-nitrophenyl)methyl]imidazol-4-amine
CID 47281852
methyl 2-[(3-methyl-5-nitroimidazol-4-yl)-(6-methyl-4-phenylquinazolin-2-yl)amino]acetate
CID 3826571
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine?
The IUPAC name of N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine (CID 3649622) is N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine.
What is the SMILES notation for N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine?
The canonical SMILES for N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine is CCN(c1ccccc1)c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine?
The InChIKey is MGBHDPZCSDQDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-3-15(10-7-5-4-6-8-10)12-11(16(17)18)13-9-14(12)2/h4-9H,3H2,1-2H3.
What are the key properties of N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine?
N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine has a molecular weight of 246.27 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-5-nitro-N-phenylimidazol-4-amine is sourced from PubChem (CID 3649622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).