[2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone

C18H18N4O4 — CID 24982224

IUPAC[2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCN)cc1
InChIInChI=1S/C18H18N4O4/c1-12-3-5-13(6-4-12)18(23)17-15-8-7-14(22(25)26)11-16(15)21(24)20(17)10-2-9-19/h3-8,11H,2,9-10,19H2,1H3
InChIKeyJEHALSGITWXULY-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.07
Rot. Bonds6

About [2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone

[2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone (PubChem CID 24982224) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is [2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone
PubChem CID24982224
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name[2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCN)cc1
InChIInChI=1S/C18H18N4O4/c1-12-3-5-13(6-4-12)18(23)17-15-8-7-14(22(25)26)11-16(15)21(24)20(17)10-2-9-19/h3-8,11H,2,9-10,19H2,1H3
InChIKeyJEHALSGITWXULY-UHFFFAOYSA-N
XLogP2.07
TPSA118.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of [2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone (CID 24982224) is [2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCN)cc1.
What is the InChIKey of [2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone?
The InChIKey is JEHALSGITWXULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-12-3-5-13(6-4-12)18(23)17-15-8-7-14(22(25)26)11-16(15)21(24)20(17)10-2-9-19/h3-8,11H,2,9-10,19H2,1H3.
What are the key properties of [2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone?
[2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone has a molecular weight of 354.37 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-aminopropyl)-6-nitro-1-oxidoindazol-1-ium-3-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 24982224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).