N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

C18H15ClN4O4 — CID 135747828

IUPACN-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C/c2cc(O)c(O)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C18H15ClN4O4/c1-2-23-18(27)12-6-4-3-5-11(12)15(22-23)17(26)21-20-9-10-7-13(19)16(25)14(24)8-10/h3-9,24-25H,2H2,1H3,(H,21,26)/b20-9+
InChIKeyFRWHIYUGLSASMY-AWQFTUOYSA-N
MW386.80 g/mol
LogP2.24
Rot. Bonds4

About N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide

N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 135747828) has the molecular formula C18H15ClN4O4 and a molecular weight of 386.80 g/mol. Its IUPAC name is N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID135747828
Molecular FormulaC18H15ClN4O4
Molecular Weight386.80 g/mol
Exact Mass386.08
IUPAC NameN-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)N/N=C/c2cc(O)c(O)c(Cl)c2)c2ccccc2c1=O
InChIInChI=1S/C18H15ClN4O4/c1-2-23-18(27)12-6-4-3-5-11(12)15(22-23)17(26)21-20-9-10-7-13(19)16(25)14(24)8-10/h3-9,24-25H,2H2,1H3,(H,21,26)/b20-9+
InChIKeyFRWHIYUGLSASMY-AWQFTUOYSA-N
XLogP2.24
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.80
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 135749646
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582430
N-[[4-(difluoromethoxy)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 4852270
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 135673619
N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 135811413
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-[(Z)-[4-(dipropylamino)phenyl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9259188
4-[(Z)-[(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinylidene]methyl]-2-nitrophenolate
CID 9462740
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 9463029
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55352766

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 135747828) is N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)N/N=C/c2cc(O)c(O)c(Cl)c2)c2ccccc2c1=O.
What is the InChIKey of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is FRWHIYUGLSASMY-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H15ClN4O4/c1-2-23-18(27)12-6-4-3-5-11(12)15(22-23)17(26)21-20-9-10-7-13(19)16(25)14(24)8-10/h3-9,24-25H,2H2,1H3,(H,21,26)/b20-9+.
What are the key properties of N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 386.80 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-chloro-4,5-dihydroxyphenyl)methylideneamino]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 135747828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).