N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

C19H16ClN5O4 — CID 46804448

IUPACN-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C(\C)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2c1=O
InChIInChI=1S/C19H16ClN5O4/c1-3-24-19(27)14-7-5-4-6-13(14)17(23-24)18(26)22-21-11(2)12-8-9-15(20)16(10-12)25(28)29/h4-10H,3H2,1-2H3,(H,22,26)/b21-11+
InChIKeyRTUDZYVOXWFOEG-SRZZPIQSSA-N
MW413.82 g/mol
LogP3.13
Rot. Bonds5

About N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 46804448) has the molecular formula C19H16ClN5O4 and a molecular weight of 413.82 g/mol. Its IUPAC name is N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID46804448
Molecular FormulaC19H16ClN5O4
Molecular Weight413.82 g/mol
Exact Mass413.09
IUPAC NameN-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C(\C)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2c1=O
InChIInChI=1S/C19H16ClN5O4/c1-3-24-19(27)14-7-5-4-6-13(14)17(23-24)18(26)22-21-11(2)12-8-9-15(20)16(10-12)25(28)29/h4-10H,3H2,1-2H3,(H,22,26)/b21-11+
InChIKeyRTUDZYVOXWFOEG-SRZZPIQSSA-N
XLogP3.13
TPSA119.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-[(Z)-1-(3,4-dichlorophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9462970
2-chloro-N-[(Z)-1-(4-chloro-3-nitrophenyl)ethylideneamino]benzamide
CID 7937156
4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 9462740
3-ethyl-N-[(Z)-1-(5-methylthiophen-2-yl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9150107
3-benzyl-N-[(E)-1-(2,5-dichlorophenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 16555980
3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9462953
N-(butan-2-ylideneamino)-4-chloro-3-nitrobenzamide
CID 923552
4-chloro-N-[1-(4-chlorophenyl)ethylideneamino]-3-nitrobenzamide
CID 3407766
4-chloro-N-[1-(4-methylphenyl)ethylideneamino]-3-nitrobenzamide
CID 905379
N-[1-(3-acetamidophenyl)ethylideneamino]-3-benzyl-4-oxophthalazine-1-carboxamide
CID 4203071
3-ethyl-N-[(E)-1-(2-hydroxy-4-methoxyphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 135749640
N-[(Z)-1-(2-chloro-4-fluorophenyl)ethylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 8826529

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 46804448) is N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C(\C)c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2c1=O.
What is the InChIKey of N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is RTUDZYVOXWFOEG-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H16ClN5O4/c1-3-24-19(27)14-7-5-4-6-13(14)17(23-24)18(26)22-21-11(2)12-8-9-15(20)16(10-12)25(28)29/h4-10H,3H2,1-2H3,(H,22,26)/b21-11+.
What are the key properties of N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 413.82 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 46804448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).