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

C14H20N4O4 — CID 44582990

IUPAC2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine
SMILESCOc1nn(CCOCCN(C)C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H20N4O4/c1-16(2)6-8-22-9-7-17-13-5-4-11(18(19)20)10-12(13)14(15-17)21-3/h4-5,10H,6-9H2,1-3H3
InChIKeyVACYULGTAAVLDV-UHFFFAOYSA-N
MW308.34 g/mol
LogP1.53
Rot. Bonds8

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

2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine (PubChem CID 44582990) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine
PubChem CID44582990
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine
SMILESCOc1nn(CCOCCN(C)C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H20N4O4/c1-16(2)6-8-22-9-7-17-13-5-4-11(18(19)20)10-12(13)14(15-17)21-3/h4-5,10H,6-9H2,1-3H3
InChIKeyVACYULGTAAVLDV-UHFFFAOYSA-N
XLogP1.53
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine (CID 44582990) is 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine is COc1nn(CCOCCN(C)C)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine?
The InChIKey is VACYULGTAAVLDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-16(2)6-8-22-9-7-17-13-5-4-11(18(19)20)10-12(13)14(15-17)21-3/h4-5,10H,6-9H2,1-3H3.
What are the key properties of 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine?
2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine has a molecular weight of 308.34 g/mol, XLogP of 1.53, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 44582990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).