2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline

C12H14N4O3 — CID 66116834

IUPAC2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1cncn1C
InChIInChI=1S/C12H14N4O3/c1-15-8-13-6-10(15)7-14-11-4-3-9(16(17)18)5-12(11)19-2/h3-6,8,14H,7H2,1-2H3
InChIKeyLGTDBOQCQSHQOD-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.95
Rot. Bonds5

About 2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline

2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline (PubChem CID 66116834) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
PubChem CID66116834
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline
SMILESCOc1cc([N+](=O)[O-])ccc1NCc1cncn1C
InChIInChI=1S/C12H14N4O3/c1-15-8-13-6-10(15)7-14-11-4-3-9(16(17)18)5-12(11)19-2/h3-6,8,14H,7H2,1-2H3
InChIKeyLGTDBOQCQSHQOD-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-[(3-methylimidazol-4-yl)methylamino]-5-nitrobenzonitrile
CID 66116638
2-methoxy-N-[(1-methylimidazol-2-yl)methyl]-4-nitroaniline
CID 62356749
5-methyl-N-[(3-methylimidazol-4-yl)methyl]-2-nitroaniline
CID 112557601
2-methoxy-N-[(1-methylpyrrol-3-yl)methyl]-4-nitroaniline
CID 66398107
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-methoxy-4-nitroaniline
CID 60982910
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
2-methyl-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66132333
N-[(3-methylimidazol-4-yl)methyl]-1-(4-nitrophenyl)methanamine
CID 63000950
2-bromo-4-nitro-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66129353
4-methoxy-2-methyl-N-[(3-methylimidazol-4-yl)methyl]aniline
CID 66119597

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline (CID 66116834) is 2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline is COc1cc([N+](=O)[O-])ccc1NCc1cncn1C.
What is the InChIKey of 2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline?
The InChIKey is LGTDBOQCQSHQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15-8-13-6-10(15)7-14-11-4-3-9(16(17)18)5-12(11)19-2/h3-6,8,14H,7H2,1-2H3.
What are the key properties of 2-methoxy-N-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline?
2-methoxy-N-[(3-methylimidazol-4-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-[(3-methylimidazol-4-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 66116834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).