4-(2-methyl-4-nitroimidazol-1-yl)aniline

C10H10N4O2 — CID 750361

IUPAC4-(2-methyl-4-nitroimidazol-1-yl)aniline
SMILESCc1nc([N+](=O)[O-])cn1-c1ccc(N)cc1
InChIInChI=1S/C10H10N4O2/c1-7-12-10(14(15)16)6-13(7)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3
InChIKeyPUFSLAGSBRVUOB-UHFFFAOYSA-N
MW218.22 g/mol
LogP1.67
Rot. Bonds2

About 4-(2-methyl-4-nitroimidazol-1-yl)aniline

4-(2-methyl-4-nitroimidazol-1-yl)aniline (PubChem CID 750361) has the molecular formula C10H10N4O2 and a molecular weight of 218.22 g/mol. Its IUPAC name is 4-(2-methyl-4-nitroimidazol-1-yl)aniline.

Molecular Properties

Compound Name4-(2-methyl-4-nitroimidazol-1-yl)aniline
PubChem CID750361
Molecular FormulaC10H10N4O2
Molecular Weight218.22 g/mol
Exact Mass218.08
IUPAC Name4-(2-methyl-4-nitroimidazol-1-yl)aniline
SMILESCc1nc([N+](=O)[O-])cn1-c1ccc(N)cc1
InChIInChI=1S/C10H10N4O2/c1-7-12-10(14(15)16)6-13(7)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3
InChIKeyPUFSLAGSBRVUOB-UHFFFAOYSA-N
XLogP1.67
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 4-(2-methyl-4-nitroimidazol-1-yl)aniline?
The IUPAC name of 4-(2-methyl-4-nitroimidazol-1-yl)aniline (CID 750361) is 4-(2-methyl-4-nitroimidazol-1-yl)aniline.
What is the SMILES notation for 4-(2-methyl-4-nitroimidazol-1-yl)aniline?
The canonical SMILES for 4-(2-methyl-4-nitroimidazol-1-yl)aniline is Cc1nc([N+](=O)[O-])cn1-c1ccc(N)cc1.
What is the InChIKey of 4-(2-methyl-4-nitroimidazol-1-yl)aniline?
The InChIKey is PUFSLAGSBRVUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2/c1-7-12-10(14(15)16)6-13(7)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3.
What are the key properties of 4-(2-methyl-4-nitroimidazol-1-yl)aniline?
4-(2-methyl-4-nitroimidazol-1-yl)aniline has a molecular weight of 218.22 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-4-nitroimidazol-1-yl)aniline is sourced from PubChem (CID 750361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).