1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine

C16H13N3O3 — CID 3131354

IUPAC1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine
SMILESCc1nnc(OCc2cccc([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C16H13N3O3/c1-11-14-7-2-3-8-15(14)16(18-17-11)22-10-12-5-4-6-13(9-12)19(20)21/h2-9H,10H2,1H3
InChIKeyBOGPJCFRHVUZIQ-UHFFFAOYSA-N
MW295.30 g/mol
LogP3.43
Rot. Bonds4

About 1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine

1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine (PubChem CID 3131354) has the molecular formula C16H13N3O3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine.

Molecular Properties

Compound Name1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine
PubChem CID3131354
Molecular FormulaC16H13N3O3
Molecular Weight295.30 g/mol
Exact Mass295.10
IUPAC Name1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine
SMILESCc1nnc(OCc2cccc([N+](=O)[O-])c2)c2ccccc12
InChIInChI=1S/C16H13N3O3/c1-11-14-7-2-3-8-15(14)16(18-17-11)22-10-12-5-4-6-13(9-12)19(20)21/h2-9H,10H2,1H3
InChIKeyBOGPJCFRHVUZIQ-UHFFFAOYSA-N
XLogP3.43
TPSA78.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 53.43
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 1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine?
The IUPAC name of 1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine (CID 3131354) is 1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine.
What is the SMILES notation for 1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine?
The canonical SMILES for 1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine is Cc1nnc(OCc2cccc([N+](=O)[O-])c2)c2ccccc12.
What is the InChIKey of 1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine?
The InChIKey is BOGPJCFRHVUZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3/c1-11-14-7-2-3-8-15(14)16(18-17-11)22-10-12-5-4-6-13(9-12)19(20)21/h2-9H,10H2,1H3.
What are the key properties of 1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine?
1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine has a molecular weight of 295.30 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(3-nitrophenyl)methoxy]phthalazine is sourced from PubChem (CID 3131354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).