(4-chlorophenyl)-(5-nitroindazol-1-yl)methanone

C14H8ClN3O3 — CID 4572431

IUPAC(4-chlorophenyl)-(5-nitroindazol-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H8ClN3O3/c15-11-3-1-9(2-4-11)14(19)17-13-6-5-12(18(20)21)7-10(13)8-16-17/h1-8H
InChIKeyROUYDOQMWPXPNZ-UHFFFAOYSA-N
MW301.69 g/mol
LogP3.29
Rot. Bonds2

About (4-chlorophenyl)-(5-nitroindazol-1-yl)methanone

(4-chlorophenyl)-(5-nitroindazol-1-yl)methanone (PubChem CID 4572431) has the molecular formula C14H8ClN3O3 and a molecular weight of 301.69 g/mol. Its IUPAC name is (4-chlorophenyl)-(5-nitroindazol-1-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(5-nitroindazol-1-yl)methanone
PubChem CID4572431
Molecular FormulaC14H8ClN3O3
Molecular Weight301.69 g/mol
Exact Mass301.03
IUPAC Name(4-chlorophenyl)-(5-nitroindazol-1-yl)methanone
SMILESO=C(c1ccc(Cl)cc1)n1ncc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H8ClN3O3/c15-11-3-1-9(2-4-11)14(19)17-13-6-5-12(18(20)21)7-10(13)8-16-17/h1-8H
InChIKeyROUYDOQMWPXPNZ-UHFFFAOYSA-N
XLogP3.29
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 53.29
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 (4-chlorophenyl)-(5-nitroindazol-1-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(5-nitroindazol-1-yl)methanone (CID 4572431) is (4-chlorophenyl)-(5-nitroindazol-1-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(5-nitroindazol-1-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(5-nitroindazol-1-yl)methanone is O=C(c1ccc(Cl)cc1)n1ncc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of (4-chlorophenyl)-(5-nitroindazol-1-yl)methanone?
The InChIKey is ROUYDOQMWPXPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClN3O3/c15-11-3-1-9(2-4-11)14(19)17-13-6-5-12(18(20)21)7-10(13)8-16-17/h1-8H.
What are the key properties of (4-chlorophenyl)-(5-nitroindazol-1-yl)methanone?
(4-chlorophenyl)-(5-nitroindazol-1-yl)methanone has a molecular weight of 301.69 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(5-nitroindazol-1-yl)methanone is sourced from PubChem (CID 4572431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).