4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol

C11H12N4O3 — CID 62741557

IUPAC4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol
SMILESCc1[nH]cnc1CNc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-7-10(14-6-13-7)5-12-9-3-2-8(16)4-11(9)15(17)18/h2-4,6,12,16H,5H2,1H3,(H,13,14)
InChIKeyCEXZSJBFHWAWOG-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.94
Rot. Bonds4

About 4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol

4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol (PubChem CID 62741557) has the molecular formula C11H12N4O3 and a molecular weight of 248.24 g/mol. Its IUPAC name is 4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol.

Molecular Properties

Compound Name4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol
PubChem CID62741557
Molecular FormulaC11H12N4O3
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol
SMILESCc1[nH]cnc1CNc1ccc(O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3/c1-7-10(14-6-13-7)5-12-9-3-2-8(16)4-11(9)15(17)18/h2-4,6,12,16H,5H2,1H3,(H,13,14)
InChIKeyCEXZSJBFHWAWOG-UHFFFAOYSA-N
XLogP1.94
TPSA104.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[(5-methyl-1H-imidazol-4-yl)methyl]-5-nitroaniline
CID 62747454
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
3-nitro-4-(1H-pyrrol-3-ylmethylamino)phenol
CID 66410058
4-[(5-ethylfuran-2-yl)methylamino]-3-nitrophenol
CID 62345637
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-3-nitrophenol
CID 81411844
4-(methylamino)-3-nitrophenol
CID 22832045
4-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylamino]-3-nitrophenol
CID 43792201
4-[(5-chloro-2-fluorophenyl)methylamino]-3-nitrophenol
CID 114842015
4-[(4,5-dibromothiophen-2-yl)methylamino]-3-nitrophenol
CID 102834080
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
4-[(5-chloro-2-methoxyphenyl)methylamino]-3-nitrophenol
CID 61036662
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol?
The IUPAC name of 4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol (CID 62741557) is 4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol.
What is the SMILES notation for 4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol?
The canonical SMILES for 4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol is Cc1[nH]cnc1CNc1ccc(O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol?
The InChIKey is CEXZSJBFHWAWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3/c1-7-10(14-6-13-7)5-12-9-3-2-8(16)4-11(9)15(17)18/h2-4,6,12,16H,5H2,1H3,(H,13,14).
What are the key properties of 4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol?
4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol has a molecular weight of 248.24 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-imidazol-4-yl)methylamino]-3-nitrophenol is sourced from PubChem (CID 62741557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).