2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine

C12H16N4O3 — CID 46228355

IUPAC2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine
SMILESCOc1nn(CCN(C)C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H16N4O3/c1-14(2)6-7-15-11-5-4-9(16(17)18)8-10(11)12(13-15)19-3/h4-5,8H,6-7H2,1-3H3
InChIKeyQIYRBCFMSYUGGJ-UHFFFAOYSA-N
MW264.29 g/mol
LogP1.51
Rot. Bonds5

About 2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine

2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine (PubChem CID 46228355) has the molecular formula C12H16N4O3 and a molecular weight of 264.29 g/mol. Its IUPAC name is 2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine
PubChem CID46228355
Molecular FormulaC12H16N4O3
Molecular Weight264.29 g/mol
Exact Mass264.12
IUPAC Name2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine
SMILESCOc1nn(CCN(C)C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C12H16N4O3/c1-14(2)6-7-15-11-5-4-9(16(17)18)8-10(11)12(13-15)19-3/h4-5,8H,6-7H2,1-3H3
InChIKeyQIYRBCFMSYUGGJ-UHFFFAOYSA-N
XLogP1.51
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 51.51
H-Bond Donors ≤ 50
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 2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine?
The IUPAC name of 2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine (CID 46228355) is 2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine?
The canonical SMILES for 2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine is COc1nn(CCN(C)C)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine?
The InChIKey is QIYRBCFMSYUGGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-14(2)6-7-15-11-5-4-9(16(17)18)8-10(11)12(13-15)19-3/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine?
2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine has a molecular weight of 264.29 g/mol, XLogP of 1.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine is sourced from PubChem (CID 46228355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).