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

C12H14N4O3 — CID 62356749

IUPAC2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1nccn1C
InChIInChI=1S/C12H14N4O3/c1-15-6-5-13-12(15)8-14-10-4-3-9(16(17)18)7-11(10)19-2/h3-7,14H,8H2,1-2H3
InChIKeyGMHTUTRWMPDGPP-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.95
Rot. Bonds5

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

2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline (PubChem CID 62356749) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
PubChem CID62356749
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1nccn1C
InChIInChI=1S/C12H14N4O3/c1-15-6-5-13-12(15)8-14-10-4-3-9(16(17)18)7-11(10)19-2/h3-7,14H,8H2,1-2H3
InChIKeyGMHTUTRWMPDGPP-UHFFFAOYSA-N
XLogP1.95
TPSA82.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
CID 66116834
2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline
CID 66398107
2-hydrazinyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitrobenzamide
CID 63293487
N-[(1-methylimidazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 63239117
N-[(2-ethylphenyl)methyl]-2-methoxy-4-nitroaniline
CID 62391071
N-[(3,5-dichlorophenyl)methyl]-2-methoxy-4-nitroaniline
CID 60789805
N-[(5-ethylfuran-2-yl)methyl]-2-methoxy-4-nitroaniline
CID 62345097
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline
CID 60982910
N-(furan-2-ylmethyl)-2-methoxy-4-nitroaniline
CID 43720039
5-nitro-2-[(1-propylimidazol-2-yl)methylamino]benzonitrile
CID 62956850
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
2-methyl-5-nitro-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 62955785

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline (CID 62356749) is 2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline is COc1cc([N+](=O)[O-])ccc1NCc1nccn1C.
What is the InChIKey of 2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
The InChIKey is GMHTUTRWMPDGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15-6-5-13-12(15)8-14-10-4-3-9(16(17)18)7-11(10)19-2/h3-7,14H,8H2,1-2H3.
What are the key properties of 2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline?
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline has a molecular weight of 262.27 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 62356749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).