2-(4-nitroanilino)phthalazin-1-one

C14H10N4O3 — CID 175939921

IUPAC2-(4-nitroanilino)phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O3/c19-14-13-4-2-1-3-10(13)9-15-17(14)16-11-5-7-12(8-6-11)18(20)21/h1-9,16H
InChIKeyARWBZSDOWSBTFC-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.18
Rot. Bonds3

About 2-(4-nitroanilino)phthalazin-1-one

2-(4-nitroanilino)phthalazin-1-one (PubChem CID 175939921) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 2-(4-nitroanilino)phthalazin-1-one.

Molecular Properties

Compound Name2-(4-nitroanilino)phthalazin-1-one
PubChem CID175939921
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name2-(4-nitroanilino)phthalazin-1-one
SMILESO=c1c2ccccc2cnn1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H10N4O3/c19-14-13-4-2-1-3-10(13)9-15-17(14)16-11-5-7-12(8-6-11)18(20)21/h1-9,16H
InChIKeyARWBZSDOWSBTFC-UHFFFAOYSA-N
XLogP2.18
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.18
H-Bond Donors ≤ 51
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 2-(4-nitroanilino)phthalazin-1-one?
The IUPAC name of 2-(4-nitroanilino)phthalazin-1-one (CID 175939921) is 2-(4-nitroanilino)phthalazin-1-one.
What is the SMILES notation for 2-(4-nitroanilino)phthalazin-1-one?
The canonical SMILES for 2-(4-nitroanilino)phthalazin-1-one is O=c1c2ccccc2cnn1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitroanilino)phthalazin-1-one?
The InChIKey is ARWBZSDOWSBTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c19-14-13-4-2-1-3-10(13)9-15-17(14)16-11-5-7-12(8-6-11)18(20)21/h1-9,16H.
What are the key properties of 2-(4-nitroanilino)phthalazin-1-one?
2-(4-nitroanilino)phthalazin-1-one has a molecular weight of 282.26 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitroanilino)phthalazin-1-one is sourced from PubChem (CID 175939921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).