1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile

C16H10N4O3 — CID 71818547

IUPAC1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile
SMILESCc1cccc(C(=O)n2nc(C#N)c3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C16H10N4O3/c1-10-3-2-4-11(7-10)16(21)19-15-6-5-12(20(22)23)8-13(15)14(9-17)18-19/h2-8H,1H3
InChIKeyOFWZFCVDYJDOCK-UHFFFAOYSA-N
MW306.28 g/mol
LogP2.81
Rot. Bonds2

About 1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile

1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile (PubChem CID 71818547) has the molecular formula C16H10N4O3 and a molecular weight of 306.28 g/mol. Its IUPAC name is 1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile
PubChem CID71818547
Molecular FormulaC16H10N4O3
Molecular Weight306.28 g/mol
Exact Mass306.08
IUPAC Name1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile
SMILESCc1cccc(C(=O)n2nc(C#N)c3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C16H10N4O3/c1-10-3-2-4-11(7-10)16(21)19-15-6-5-12(20(22)23)8-13(15)14(9-17)18-19/h2-8H,1H3
InChIKeyOFWZFCVDYJDOCK-UHFFFAOYSA-N
XLogP2.81
TPSA101.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 52.81
H-Bond Donors ≤ 50
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 1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile?
The IUPAC name of 1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile (CID 71818547) is 1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile?
The canonical SMILES for 1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile is Cc1cccc(C(=O)n2nc(C#N)c3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of 1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile?
The InChIKey is OFWZFCVDYJDOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4O3/c1-10-3-2-4-11(7-10)16(21)19-15-6-5-12(20(22)23)8-13(15)14(9-17)18-19/h2-8H,1H3.
What are the key properties of 1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile?
1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile has a molecular weight of 306.28 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbenzoyl)-5-nitroindazole-3-carbonitrile is sourced from PubChem (CID 71818547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).