N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide

C17H14N4O4 — CID 2511469

IUPACN-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H14N4O4/c1-9-7-10(2)14(21(24)25)8-13(9)18-17(23)15-11-5-3-4-6-12(11)16(22)20-19-15/h3-8H,1-2H3,(H,18,23)(H,20,22)
InChIKeyYVYDLNWUIQZECO-UHFFFAOYSA-N
MW338.32 g/mol
LogP2.70
Rot. Bonds3

About N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide

N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide (PubChem CID 2511469) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide
PubChem CID2511469
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC NameN-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(=O)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C17H14N4O4/c1-9-7-10(2)14(21(24)25)8-13(9)18-17(23)15-11-5-3-4-6-12(11)16(22)20-19-15/h3-8H,1-2H3,(H,18,23)(H,20,22)
InChIKeyYVYDLNWUIQZECO-UHFFFAOYSA-N
XLogP2.70
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.70
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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Related Compounds

N-(4-fluoro-2-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 18076741
N-(2-methyl-3-pyridinyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 79042904
3-bromo-N-(2,4-dimethyl-5-nitrophenyl)pyridine-2-carboxamide
CID 107519316
N-(3-fluoro-4-methylphenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4163290
N-[(E)-[4-(methylamino)-3-nitrophenyl]methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 55352669
N-[2-methyl-5-(4-methyl-1,3-oxazol-2-yl)phenyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 166219072
N-[(4-nitrophenyl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 52666788
N-(5-methyl-2-pyridinyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 18106776
N-(4-fluorophenyl)-4-oxo-3H-phthalazine-1-carboxamide
CID 4163288
N-(2,5-dimethyl-4-nitrophenyl)-2-fluorobenzamide
CID 103145312
N-(3-ethylpent-1-yn-3-yl)-4-oxo-3H-phthalazine-1-carboxamide
CID 18165861
4-chloro-N-(2,4-dimethyl-5-nitrophenyl)pyridine-2-carboxamide
CID 115571996

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The IUPAC name of N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide (CID 2511469) is N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide.
What is the SMILES notation for N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The canonical SMILES for N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide is Cc1cc(C)c([N+](=O)[O-])cc1NC(=O)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide?
The InChIKey is YVYDLNWUIQZECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O4/c1-9-7-10(2)14(21(24)25)8-13(9)18-17(23)15-11-5-3-4-6-12(11)16(22)20-19-15/h3-8H,1-2H3,(H,18,23)(H,20,22).
What are the key properties of N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide?
N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide has a molecular weight of 338.32 g/mol, XLogP of 2.70, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethyl-5-nitrophenyl)-4-oxo-3H-phthalazine-1-carboxamide is sourced from PubChem (CID 2511469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).