4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate

C18H14N5O5- — CID 9462740

IUPAC4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
SMILESCCn1nc(C(=O)N/N=C\c2ccc([O-])c([N+](=O)[O-])c2)c2ccccc2c1=O
InChIInChI=1S/C18H15N5O5/c1-2-22-18(26)13-6-4-3-5-12(13)16(21-22)17(25)20-19-10-11-7-8-15(24)14(9-11)23(27)28/h3-10,24H,2H2,1H3,(H,20,25)/p-1/b19-10-
InChIKeyVIZBIAUKNXJEEX-GRSHGNNSSA-M
MW380.34 g/mol
LogP1.16
Rot. Bonds5

About 4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate

4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate (PubChem CID 9462740) has the molecular formula C18H14N5O5- and a molecular weight of 380.34 g/mol. Its IUPAC name is 4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
PubChem CID9462740
Molecular FormulaC18H14N5O5-
Molecular Weight380.34 g/mol
Exact Mass380.10
IUPAC Name4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
SMILESCCn1nc(C(=O)N/N=C\c2ccc([O-])c([N+](=O)[O-])c2)c2ccccc2c1=O
InChIInChI=1S/C18H15N5O5/c1-2-22-18(26)13-6-4-3-5-12(13)16(21-22)17(25)20-19-10-11-7-8-15(24)14(9-11)23(27)28/h3-10,24H,2H2,1H3,(H,20,25)/p-1/b19-10-
InChIKeyVIZBIAUKNXJEEX-GRSHGNNSSA-M
XLogP1.16
TPSA142.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

3-ethyl-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 9462962
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4848661
N-[(Z)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 6218660
N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135749646
3-ethyl-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-4-oxophthalazine-1-carboxamide
CID 9462953
N-[(Z)-[4-(dipropylamino)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9259188
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135747828
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463029
N-[(4-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 4848282
N-[(E)-1-(4-chloro-3-nitrophenyl)ethylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 46804448
N-[(Z)-(4-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 6218782

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate?
The IUPAC name of 4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate (CID 9462740) is 4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate.
What is the SMILES notation for 4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate?
The canonical SMILES for 4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate is CCn1nc(C(=O)N/N=C\c2ccc([O-])c([N+](=O)[O-])c2)c2ccccc2c1=O.
What is the InChIKey of 4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate?
The InChIKey is VIZBIAUKNXJEEX-GRSHGNNSSA-M. The full InChI is InChI=1S/C18H15N5O5/c1-2-22-18(26)13-6-4-3-5-12(13)16(21-22)17(25)20-19-10-11-7-8-15(24)14(9-11)23(27)28/h3-10,24H,2H2,1H3,(H,20,25)/p-1/b19-10-.
What are the key properties of 4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate?
4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate has a molecular weight of 380.34 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate is sourced from PubChem (CID 9462740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).