N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline

C12H14N4O2 — CID 62208317

IUPACN-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1Cn1ccnc1C
InChIInChI=1S/C12H14N4O2/c1-9-14-5-6-15(9)8-10-7-11(16(17)18)3-4-12(10)13-2/h3-7,13H,8H2,1-2H3
InChIKeyRCGPHZNCWPGMGW-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.19
Rot. Bonds4

About N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline

N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline (PubChem CID 62208317) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound NameN-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline
PubChem CID62208317
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC NameN-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline
SMILESCNc1ccc([N+](=O)[O-])cc1Cn1ccnc1C
InChIInChI=1S/C12H14N4O2/c1-9-14-5-6-15(9)8-10-7-11(16(17)18)3-4-12(10)13-2/h3-7,13H,8H2,1-2H3
InChIKeyRCGPHZNCWPGMGW-UHFFFAOYSA-N
XLogP2.19
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.19
H-Bond Donors ≤ 51
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

4-methyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyridin-2-one
CID 62963611
[2-[(2-ethylimidazol-1-yl)methyl]-4-nitrophenyl]hydrazine
CID 62244833
1-[[2-(methylamino)-5-nitrophenyl]methyl]-3-propylimidazol-2-one
CID 80580730
N-methyl-4-nitro-2-[(4-nitroimidazol-1-yl)methyl]aniline
CID 62208516
3,4-dimethyl-1-[[2-(methylamino)-5-nitrophenyl]methyl]pyrrolidine-2,5-dione
CID 79179379
2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline
CID 107351714
N-methyl-4-nitro-2-(thiomorpholin-4-ylmethyl)aniline
CID 62177535
2-[(4,4-dimethylpiperidin-1-yl)methyl]-N-methyl-4-nitroaniline
CID 62932506
4,4-dimethyl-2-[[2-(methylamino)-5-nitrophenyl]methyl]-1,1-dioxothiazetidin-3-one
CID 79872255
5,5-dimethyl-3-[[2-(methylamino)-5-nitrophenyl]methyl]imidazolidine-2,4-dione
CID 62208513
1-[[2-(methylamino)-5-nitrophenyl]methyl]azepan-2-one
CID 62208169
N-methyl-4-nitro-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
CID 66370193

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline?
The IUPAC name of N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline (CID 62208317) is N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline.
What is the SMILES notation for N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline?
The canonical SMILES for N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline is CNc1ccc([N+](=O)[O-])cc1Cn1ccnc1C.
What is the InChIKey of N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline?
The InChIKey is RCGPHZNCWPGMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2/c1-9-14-5-6-15(9)8-10-7-11(16(17)18)3-4-12(10)13-2/h3-7,13H,8H2,1-2H3.
What are the key properties of N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline?
N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline has a molecular weight of 246.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(2-methylimidazol-1-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 62208317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).