(4-oxo-3H-phthalazin-1-yl)methyl nitrate

C9H7N3O4 — CID 11775671

IUPAC(4-oxo-3H-phthalazin-1-yl)methyl nitrate
SMILESO=c1[nH]nc(CO[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C9H7N3O4/c13-9-7-4-2-1-3-6(7)8(10-11-9)5-16-12(14)15/h1-4H,5H2,(H,11,13)
InChIKeyBCXCOHJCAHIDSG-UHFFFAOYSA-N
MW221.17 g/mol
LogP0.63
Rot. Bonds3

About (4-oxo-3H-phthalazin-1-yl)methyl nitrate

(4-oxo-3H-phthalazin-1-yl)methyl nitrate (PubChem CID 11775671) has the molecular formula C9H7N3O4 and a molecular weight of 221.17 g/mol. Its IUPAC name is (4-oxo-3H-phthalazin-1-yl)methyl nitrate.

Molecular Properties

Compound Name(4-oxo-3H-phthalazin-1-yl)methyl nitrate
PubChem CID11775671
Molecular FormulaC9H7N3O4
Molecular Weight221.17 g/mol
Exact Mass221.04
IUPAC Name(4-oxo-3H-phthalazin-1-yl)methyl nitrate
SMILESO=c1[nH]nc(CO[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C9H7N3O4/c13-9-7-4-2-1-3-6(7)8(10-11-9)5-16-12(14)15/h1-4H,5H2,(H,11,13)
InChIKeyBCXCOHJCAHIDSG-UHFFFAOYSA-N
XLogP0.63
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.17
LogP ≤ 50.63
H-Bond Donors ≤ 51
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'}

Analyze (4-oxo-3H-phthalazin-1-yl)methyl nitrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(hydroxymethyl)-2H-phthalazin-1-one
CID 12649892
4-[(4-methoxyphenoxy)methyl]-2H-phthalazin-1-one
CID 15358728
4-[(2-methylphenoxy)methyl]-2H-phthalazin-1-one
CID 11821543
4-(2-methylpropyl)-2H-phthalazin-1-one
CID 10035755
N'-(2,2-dimethoxyethyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]oxamide
CID 27440534
2-(4-oxo-3H-phthalazin-1-yl)-N-phenylmethoxyacetamide
CID 17472409
(2-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789873
silver 4-oxo-3H-phthalazin-1-olate
CID 90482828
(4-bromophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789831
(2,6-dichlorophenyl)methyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2466498
2-(2-methoxyphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734356
cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251465

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-phthalazin-1-yl)methyl nitrate?
The IUPAC name of (4-oxo-3H-phthalazin-1-yl)methyl nitrate (CID 11775671) is (4-oxo-3H-phthalazin-1-yl)methyl nitrate.
What is the SMILES notation for (4-oxo-3H-phthalazin-1-yl)methyl nitrate?
The canonical SMILES for (4-oxo-3H-phthalazin-1-yl)methyl nitrate is O=c1[nH]nc(CO[N+](=O)[O-])c2ccccc12.
What is the InChIKey of (4-oxo-3H-phthalazin-1-yl)methyl nitrate?
The InChIKey is BCXCOHJCAHIDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O4/c13-9-7-4-2-1-3-6(7)8(10-11-9)5-16-12(14)15/h1-4H,5H2,(H,11,13).
What are the key properties of (4-oxo-3H-phthalazin-1-yl)methyl nitrate?
(4-oxo-3H-phthalazin-1-yl)methyl nitrate has a molecular weight of 221.17 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-phthalazin-1-yl)methyl nitrate is sourced from PubChem (CID 11775671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).