4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one

C14H8N6O3 — CID 169326568

IUPAC4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one
SMILES[N-]=[N+]=Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N6O3/c15-19-16-11-6-5-8(7-12(11)20(22)23)13-9-3-1-2-4-10(9)14(21)18-17-13/h1-7H,(H,18,21)
InChIKeyHBVZQMLNUIOTOG-UHFFFAOYSA-N
MW308.26 g/mol
LogP3.44
Rot. Bonds3

About 4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one

4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one (PubChem CID 169326568) has the molecular formula C14H8N6O3 and a molecular weight of 308.26 g/mol. Its IUPAC name is 4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one
PubChem CID169326568
Molecular FormulaC14H8N6O3
Molecular Weight308.26 g/mol
Exact Mass308.07
IUPAC Name4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one
SMILES[N-]=[N+]=Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C14H8N6O3/c15-19-16-11-6-5-8(7-12(11)20(22)23)13-9-3-1-2-4-10(9)14(21)18-17-13/h1-7H,(H,18,21)
InChIKeyHBVZQMLNUIOTOG-UHFFFAOYSA-N
XLogP3.44
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-cyclononyl-3-nitrophenyl)-2H-phthalazin-1-one
CID 143806196
4-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]-2H-phthalazin-1-one
CID 3660521
4-[4-[ethyl(pentyl)amino]-3-nitrophenyl]-2H-phthalazin-1-one
CID 143806195
4-[4-[[(2S)-1-hydroxybutan-2-yl]amino]-3-nitrophenyl]-2H-phthalazin-1-one
CID 7066731
4-[4-(2-morpholin-4-ylethylamino)-3-nitrophenyl]-2H-phthalazin-1-one
CID 3530220
4-(3,4-difluorophenyl)-2H-phthalazin-1-one
CID 28805276
1-azido-4-tert-butyl-2-nitrobenzene
CID 151434378
4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-quinolin-7-yl-2H-phthalazin-1-one
CID 106519755
4-(3-chloro-4-methylphenyl)-2H-phthalazin-1-one
CID 106520396
4-(3,5-dichlorophenyl)-2H-phthalazin-1-one
CID 2824608
4-(4-pyridin-4-ylphenyl)-2H-phthalazin-1-one
CID 110187221

Frequently Asked Questions

What is the IUPAC name of 4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one (CID 169326568) is 4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one is [N-]=[N+]=Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one?
The InChIKey is HBVZQMLNUIOTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N6O3/c15-19-16-11-6-5-8(7-12(11)20(22)23)13-9-3-1-2-4-10(9)14(21)18-17-13/h1-7H,(H,18,21).
What are the key properties of 4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one?
4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one has a molecular weight of 308.26 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-azido-3-nitrophenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 169326568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).