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

C14H10N4O3 — CID 162514674

IUPAC4-(4-nitroanilino)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C14H10N4O3/c19-14-12-4-2-1-3-11(12)13(16-17-14)15-9-5-7-10(8-6-9)18(20)21/h1-8H,(H,15,16)(H,17,19)
InChIKeyQDNGWHXQGYMBRI-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.57
Rot. Bonds3

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

4-(4-nitroanilino)-2H-phthalazin-1-one (PubChem CID 162514674) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-(4-nitroanilino)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-nitroanilino)-2H-phthalazin-1-one
PubChem CID162514674
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name4-(4-nitroanilino)-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc12
InChIInChI=1S/C14H10N4O3/c19-14-12-4-2-1-3-11(12)13(16-17-14)15-9-5-7-10(8-6-9)18(20)21/h1-8H,(H,15,16)(H,17,19)
InChIKeyQDNGWHXQGYMBRI-UHFFFAOYSA-N
XLogP2.57
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.57
H-Bond Donors ≤ 52
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-(4-nitroanilino)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-nitroanilino)-2H-phthalazin-1-one (CID 162514674) is 4-(4-nitroanilino)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-nitroanilino)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-nitroanilino)-2H-phthalazin-1-one is O=c1[nH]nc(Nc2ccc([N+](=O)[O-])cc2)c2ccccc12.
What is the InChIKey of 4-(4-nitroanilino)-2H-phthalazin-1-one?
The InChIKey is QDNGWHXQGYMBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c19-14-12-4-2-1-3-11(12)13(16-17-14)15-9-5-7-10(8-6-9)18(20)21/h1-8H,(H,15,16)(H,17,19).
What are the key properties of 4-(4-nitroanilino)-2H-phthalazin-1-one?
4-(4-nitroanilino)-2H-phthalazin-1-one has a molecular weight of 282.26 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitroanilino)-2H-phthalazin-1-one is sourced from PubChem (CID 162514674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).