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

C14H21ClN4O4 — CID 44582989

IUPAC2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride
SMILESCOc1nn(CCOCCN(C)C)c2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C14H20N4O4.ClH/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;1H
InChIKeyGJHZDBJWESVFNO-UHFFFAOYSA-N
MW344.80 g/mol
LogP1.95
Rot. Bonds8

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

2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride (PubChem CID 44582989) has the molecular formula C14H21ClN4O4 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound Name2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride
PubChem CID44582989
Molecular FormulaC14H21ClN4O4
Molecular Weight344.80 g/mol
Exact Mass344.13
IUPAC Name2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride
SMILESCOc1nn(CCOCCN(C)C)c2ccc([N+](=O)[O-])cc12.Cl
InChIInChI=1S/C14H20N4O4.ClH/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;1H
InChIKeyGJHZDBJWESVFNO-UHFFFAOYSA-N
XLogP1.95
TPSA82.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 51.95
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;hydrochloride?
The IUPAC name of 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride (CID 44582989) is 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride is COc1nn(CCOCCN(C)C)c2ccc([N+](=O)[O-])cc12.Cl.
What is the InChIKey of 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride?
The InChIKey is GJHZDBJWESVFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4.ClH/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;1H.
What are the key properties of 2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride?
2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]-N,N-dimethylethanamine;hydrochloride has a molecular weight of 344.80 g/mol, XLogP of 1.95, 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;hydrochloride is sourced from PubChem (CID 44582989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).