4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide

C19H18N4O6 — CID 24979728

IUPAC4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide
SMILESCOc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCC(N)=O)cc1
InChIInChI=1S/C19H18N4O6/c1-29-14-7-4-12(5-8-14)19(25)18-15-9-6-13(23(27)28)11-16(15)22(26)21(18)10-2-3-17(20)24/h4-9,11H,2-3,10H2,1H3,(H2,20,24)
InChIKeyTVPLBFWAONEXRK-UHFFFAOYSA-N
MW398.38 g/mol
LogP1.69
Rot. Bonds8

About 4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide

4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide (PubChem CID 24979728) has the molecular formula C19H18N4O6 and a molecular weight of 398.38 g/mol. Its IUPAC name is 4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide.

Molecular Properties

Compound Name4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide
PubChem CID24979728
Molecular FormulaC19H18N4O6
Molecular Weight398.38 g/mol
Exact Mass398.12
IUPAC Name4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide
SMILESCOc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCC(N)=O)cc1
InChIInChI=1S/C19H18N4O6/c1-29-14-7-4-12(5-8-14)19(25)18-15-9-6-13(23(27)28)11-16(15)22(26)21(18)10-2-3-17(20)24/h4-9,11H,2-3,10H2,1H3,(H2,20,24)
InChIKeyTVPLBFWAONEXRK-UHFFFAOYSA-N
XLogP1.69
TPSA144.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide?
The IUPAC name of 4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide (CID 24979728) is 4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide.
What is the SMILES notation for 4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide?
The canonical SMILES for 4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide is COc1ccc(C(=O)c2c3ccc([N+](=O)[O-])cc3[n+]([O-])n2CCCC(N)=O)cc1.
What is the InChIKey of 4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide?
The InChIKey is TVPLBFWAONEXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6/c1-29-14-7-4-12(5-8-14)19(25)18-15-9-6-13(23(27)28)11-16(15)22(26)21(18)10-2-3-17(20)24/h4-9,11H,2-3,10H2,1H3,(H2,20,24).
What are the key properties of 4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide?
4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide has a molecular weight of 398.38 g/mol, XLogP of 1.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methoxybenzoyl)-6-nitro-1-oxidoindazol-1-ium-2-yl]butanamide is sourced from PubChem (CID 24979728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).