3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide

C17H14N4O5 — CID 24819986

IUPAC3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
SMILESNC(=O)CCn1c(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2[n+]1[O-]
InChIInChI=1S/C17H14N4O5/c18-15(22)8-9-19-16(13-6-1-2-7-14(13)20(19)24)17(23)11-4-3-5-12(10-11)21(25)26/h1-7,10H,8-9H2,(H2,18,22)
InChIKeyWWGLGPKEOMZMNA-UHFFFAOYSA-N
MW354.32 g/mol
LogP1.29
Rot. Bonds6

About 3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide

3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide (PubChem CID 24819986) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is 3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide.

Molecular Properties

Compound Name3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
PubChem CID24819986
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide
SMILESNC(=O)CCn1c(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2[n+]1[O-]
InChIInChI=1S/C17H14N4O5/c18-15(22)8-9-19-16(13-6-1-2-7-14(13)20(19)24)17(23)11-4-3-5-12(10-11)21(25)26/h1-7,10H,8-9H2,(H2,18,22)
InChIKeyWWGLGPKEOMZMNA-UHFFFAOYSA-N
XLogP1.29
TPSA135.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 51.29
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-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The IUPAC name of 3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide (CID 24819986) is 3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide.
What is the SMILES notation for 3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The canonical SMILES for 3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide is NC(=O)CCn1c(C(=O)c2cccc([N+](=O)[O-])c2)c2ccccc2[n+]1[O-].
What is the InChIKey of 3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
The InChIKey is WWGLGPKEOMZMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c18-15(22)8-9-19-16(13-6-1-2-7-14(13)20(19)24)17(23)11-4-3-5-12(10-11)21(25)26/h1-7,10H,8-9H2,(H2,18,22).
What are the key properties of 3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide?
3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide has a molecular weight of 354.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-nitrobenzoyl)-1-oxidoindazol-1-ium-2-yl]propanamide is sourced from PubChem (CID 24819986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).