(6-bromo-5-nitroindazol-1-yl)-phenylmethanone

C14H8BrN3O3 — CID 155532923

IUPAC(6-bromo-5-nitroindazol-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)n1ncc2cc([N+](=O)[O-])c(Br)cc21
InChIInChI=1S/C14H8BrN3O3/c15-11-7-12-10(6-13(11)18(20)21)8-16-17(12)14(19)9-4-2-1-3-5-9/h1-8H
InChIKeyKDFCJAFQPALFOD-UHFFFAOYSA-N
MW346.14 g/mol
LogP3.40
Rot. Bonds2

About (6-bromo-5-nitroindazol-1-yl)-phenylmethanone

(6-bromo-5-nitroindazol-1-yl)-phenylmethanone (PubChem CID 155532923) has the molecular formula C14H8BrN3O3 and a molecular weight of 346.14 g/mol. Its IUPAC name is (6-bromo-5-nitroindazol-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(6-bromo-5-nitroindazol-1-yl)-phenylmethanone
PubChem CID155532923
Molecular FormulaC14H8BrN3O3
Molecular Weight346.14 g/mol
Exact Mass344.97
IUPAC Name(6-bromo-5-nitroindazol-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)n1ncc2cc([N+](=O)[O-])c(Br)cc21
InChIInChI=1S/C14H8BrN3O3/c15-11-7-12-10(6-13(11)18(20)21)8-16-17(12)14(19)9-4-2-1-3-5-9/h1-8H
InChIKeyKDFCJAFQPALFOD-UHFFFAOYSA-N
XLogP3.40
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.14
LogP ≤ 53.40
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 (6-bromo-5-nitroindazol-1-yl)-phenylmethanone?
The IUPAC name of (6-bromo-5-nitroindazol-1-yl)-phenylmethanone (CID 155532923) is (6-bromo-5-nitroindazol-1-yl)-phenylmethanone.
What is the SMILES notation for (6-bromo-5-nitroindazol-1-yl)-phenylmethanone?
The canonical SMILES for (6-bromo-5-nitroindazol-1-yl)-phenylmethanone is O=C(c1ccccc1)n1ncc2cc([N+](=O)[O-])c(Br)cc21.
What is the InChIKey of (6-bromo-5-nitroindazol-1-yl)-phenylmethanone?
The InChIKey is KDFCJAFQPALFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrN3O3/c15-11-7-12-10(6-13(11)18(20)21)8-16-17(12)14(19)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (6-bromo-5-nitroindazol-1-yl)-phenylmethanone?
(6-bromo-5-nitroindazol-1-yl)-phenylmethanone has a molecular weight of 346.14 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-5-nitroindazol-1-yl)-phenylmethanone is sourced from PubChem (CID 155532923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).