N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine

C15H12N4O4 — CID 784342

IUPACN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine
SMILESO=[N+]([O-])c1cc2c(cc1CNc1ccc3cn[nH]c3c1)OCO2
InChIInChI=1S/C15H12N4O4/c20-19(21)13-5-15-14(22-8-23-15)3-10(13)6-16-11-2-1-9-7-17-18-12(9)4-11/h1-5,7,16H,6,8H2,(H,17,18)
InChIKeyYTVKZOVQSYGTLX-UHFFFAOYSA-N
MW312.29 g/mol
LogP2.81
Rot. Bonds4

About N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine

N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine (PubChem CID 784342) has the molecular formula C15H12N4O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine.

Molecular Properties

Compound NameN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine
PubChem CID784342
Molecular FormulaC15H12N4O4
Molecular Weight312.29 g/mol
Exact Mass312.09
IUPAC NameN-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine
SMILESO=[N+]([O-])c1cc2c(cc1CNc1ccc3cn[nH]c3c1)OCO2
InChIInChI=1S/C15H12N4O4/c20-19(21)13-5-15-14(22-8-23-15)3-10(13)6-16-11-2-1-9-7-17-18-12(9)4-11/h1-5,7,16H,6,8H2,(H,17,18)
InChIKeyYTVKZOVQSYGTLX-UHFFFAOYSA-N
XLogP2.81
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 52.81
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 N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine?
The IUPAC name of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine (CID 784342) is N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine.
What is the SMILES notation for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine?
The canonical SMILES for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine is O=[N+]([O-])c1cc2c(cc1CNc1ccc3cn[nH]c3c1)OCO2.
What is the InChIKey of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine?
The InChIKey is YTVKZOVQSYGTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O4/c20-19(21)13-5-15-14(22-8-23-15)3-10(13)6-16-11-2-1-9-7-17-18-12(9)4-11/h1-5,7,16H,6,8H2,(H,17,18).
What are the key properties of N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine?
N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine has a molecular weight of 312.29 g/mol, XLogP of 2.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1H-indazol-6-amine is sourced from PubChem (CID 784342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).