3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol

C10H10N4O3 — CID 536031

IUPAC3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol
SMILESCn1cnc([N+](=O)[O-])c1Nc1cccc(O)c1
InChIInChI=1S/C10H10N4O3/c1-13-6-11-9(14(16)17)10(13)12-7-3-2-4-8(15)5-7/h2-6,12,15H,1H3
InChIKeyJWIHOCPXHZAPKS-UHFFFAOYSA-N
MW234.22 g/mol
LogP1.78
Rot. Bonds3

About 3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol

3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol (PubChem CID 536031) has the molecular formula C10H10N4O3 and a molecular weight of 234.22 g/mol. Its IUPAC name is 3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol.

Molecular Properties

Compound Name3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol
PubChem CID536031
Molecular FormulaC10H10N4O3
Molecular Weight234.22 g/mol
Exact Mass234.08
IUPAC Name3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol
SMILESCn1cnc([N+](=O)[O-])c1Nc1cccc(O)c1
InChIInChI=1S/C10H10N4O3/c1-13-6-11-9(14(16)17)10(13)12-7-3-2-4-8(15)5-7/h2-6,12,15H,1H3
InChIKeyJWIHOCPXHZAPKS-UHFFFAOYSA-N
XLogP1.78
TPSA93.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 51.78
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol?
The IUPAC name of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol (CID 536031) is 3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol.
What is the SMILES notation for 3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol?
The canonical SMILES for 3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol is Cn1cnc([N+](=O)[O-])c1Nc1cccc(O)c1.
What is the InChIKey of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol?
The InChIKey is JWIHOCPXHZAPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3/c1-13-6-11-9(14(16)17)10(13)12-7-3-2-4-8(15)5-7/h2-6,12,15H,1H3.
What are the key properties of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol?
3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol has a molecular weight of 234.22 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-5-nitroimidazol-4-yl)amino]phenol is sourced from PubChem (CID 536031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).