(3-methylphenyl)-(5-nitroindazol-1-yl)methanone

C15H11N3O3 — CID 155569395

IUPAC(3-methylphenyl)-(5-nitroindazol-1-yl)methanone
SMILESCc1cccc(C(=O)n2ncc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C15H11N3O3/c1-10-3-2-4-11(7-10)15(19)17-14-6-5-13(18(20)21)8-12(14)9-16-17/h2-9H,1H3
InChIKeyJEPSHJHWLNSZAO-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.94
Rot. Bonds2

About (3-methylphenyl)-(5-nitroindazol-1-yl)methanone

(3-methylphenyl)-(5-nitroindazol-1-yl)methanone (PubChem CID 155569395) has the molecular formula C15H11N3O3 and a molecular weight of 281.27 g/mol. Its IUPAC name is (3-methylphenyl)-(5-nitroindazol-1-yl)methanone.

Molecular Properties

Compound Name(3-methylphenyl)-(5-nitroindazol-1-yl)methanone
PubChem CID155569395
Molecular FormulaC15H11N3O3
Molecular Weight281.27 g/mol
Exact Mass281.08
IUPAC Name(3-methylphenyl)-(5-nitroindazol-1-yl)methanone
SMILESCc1cccc(C(=O)n2ncc3cc([N+](=O)[O-])ccc32)c1
InChIInChI=1S/C15H11N3O3/c1-10-3-2-4-11(7-10)15(19)17-14-6-5-13(18(20)21)8-12(14)9-16-17/h2-9H,1H3
InChIKeyJEPSHJHWLNSZAO-UHFFFAOYSA-N
XLogP2.94
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-methylphenyl)-(5-nitroindazol-1-yl)methanone?
The IUPAC name of (3-methylphenyl)-(5-nitroindazol-1-yl)methanone (CID 155569395) is (3-methylphenyl)-(5-nitroindazol-1-yl)methanone.
What is the SMILES notation for (3-methylphenyl)-(5-nitroindazol-1-yl)methanone?
The canonical SMILES for (3-methylphenyl)-(5-nitroindazol-1-yl)methanone is Cc1cccc(C(=O)n2ncc3cc([N+](=O)[O-])ccc32)c1.
What is the InChIKey of (3-methylphenyl)-(5-nitroindazol-1-yl)methanone?
The InChIKey is JEPSHJHWLNSZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O3/c1-10-3-2-4-11(7-10)15(19)17-14-6-5-13(18(20)21)8-12(14)9-16-17/h2-9H,1H3.
What are the key properties of (3-methylphenyl)-(5-nitroindazol-1-yl)methanone?
(3-methylphenyl)-(5-nitroindazol-1-yl)methanone has a molecular weight of 281.27 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-(5-nitroindazol-1-yl)methanone is sourced from PubChem (CID 155569395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).