3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide

C20H17N5O4 — CID 9462953

IUPAC3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C\C=C\c2ccccc2[N+](=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C20H17N5O4/c1-2-24-20(27)16-11-5-4-10-15(16)18(23-24)19(26)22-21-13-7-9-14-8-3-6-12-17(14)25(28)29/h3-13H,2H2,1H3,(H,22,26)/b9-7+,21-13-
InChIKeyWJRYFGJICCLLSY-ZOYVTTDVSA-N
MW391.39 g/mol
LogP2.75
Rot. Bonds6

About 3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide

3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide (PubChem CID 9462953) has the molecular formula C20H17N5O4 and a molecular weight of 391.39 g/mol. Its IUPAC name is 3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide
PubChem CID9462953
Molecular FormulaC20H17N5O4
Molecular Weight391.39 g/mol
Exact Mass391.13
IUPAC Name3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C\C=C\c2ccccc2[N+](=O)[O-])c2ccccc2c1=O
InChIInChI=1S/C20H17N5O4/c1-2-24-20(27)16-11-5-4-10-15(16)18(23-24)19(26)22-21-13-7-9-14-8-3-6-12-17(14)25(28)29/h3-13H,2H2,1H3,(H,22,26)/b9-7+,21-13-
InChIKeyWJRYFGJICCLLSY-ZOYVTTDVSA-N
XLogP2.75
TPSA119.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 52.75
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

4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 9462740
N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pentanamide
CID 92534356
N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 46804448
3-ethyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462962
3-benzyl-N'-[(E)-3-(2-nitrophenyl)prop-2-enoyl]-4-oxophthalazine-1-carbohydrazide
CID 24636765
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463029
1-ethyl-2-methyl-N-[3-(2-nitrophenyl)prop-2-enylideneamino]benzimidazole-5-carboxamide
CID 5112193
N-[(Z)-[(Z)-3-(2-nitrophenyl)prop-2-enylidene]amino]pyrazine-2-carboxamide
CID 6506022
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270
4-bromo-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1H-pyrrole-2-carboxamide
CID 8982753
2-amino-4-methyl-N-[(E)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-1,3-thiazole-5-carboxamide
CID 75362340
N-[(Z)-(2,4-dimethoxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218632

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide?
The IUPAC name of 3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide (CID 9462953) is 3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for 3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide?
The canonical SMILES for 3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C\C=C\c2ccccc2[N+](=O)[O-])c2ccccc2c1=O.
What is the InChIKey of 3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide?
The InChIKey is WJRYFGJICCLLSY-ZOYVTTDVSA-N. The full InChI is InChI=1S/C20H17N5O4/c1-2-24-20(27)16-11-5-4-10-15(16)18(23-24)19(26)22-21-13-7-9-14-8-3-6-12-17(14)25(28)29/h3-13H,2H2,1H3,(H,22,26)/b9-7+,21-13-.
What are the key properties of 3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide?
3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide has a molecular weight of 391.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9462953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).