3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide

C18H16N4O5 — CID 24820087

IUPAC3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide
SMILESCc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCC(N)=O)cc1
InChIInChI=1S/C18H16N4O5/c1-11-2-4-12(5-3-11)18(24)17-14-7-6-13(22(26)27)10-15(14)21(25)20(17)9-8-16(19)23/h2-7,10H,8-9H2,1H3,(H2,19,23)
InChIKeyQOOJLBNZVLYNST-UHFFFAOYSA-N
MW368.35 g/mol
LogP1.60
Rot. Bonds6

About 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide

3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide (PubChem CID 24820087) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide
PubChem CID24820087
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide
SMILESCc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCC(N)=O)cc1
InChIInChI=1S/C18H16N4O5/c1-11-2-4-12(5-3-11)18(24)17-14-7-6-13(22(26)27)10-15(14)21(25)20(17)9-8-16(19)23/h2-7,10H,8-9H2,1H3,(H2,19,23)
InChIKeyQOOJLBNZVLYNST-UHFFFAOYSA-N
XLogP1.60
TPSA135.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 51.60
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 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide?
The IUPAC name of 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide (CID 24820087) is 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide.
What is the SMILES notation for 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide?
The canonical SMILES for 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide is Cc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCC(N)=O)cc1.
What is the InChIKey of 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide?
The InChIKey is QOOJLBNZVLYNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-11-2-4-12(5-3-11)18(24)17-14-7-6-13(22(26)27)10-15(14)21(25)20(17)9-8-16(19)23/h2-7,10H,8-9H2,1H3,(H2,19,23).
What are the key properties of 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide?
3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide has a molecular weight of 368.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-methylbenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]propanamide is sourced from PubChem (CID 24820087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).