N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

C18H13ClN4O4 — CID 4589689

IUPACN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)NN=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H13ClN4O4/c19-13-6-16-15(26-9-27-16)5-10(13)8-20-22-17(24)7-14-11-3-1-2-4-12(11)18(25)23-21-14/h1-6,8H,7,9H2,(H,22,24)(H,23,25)
InChIKeyNNSVMLWDSGDMEJ-UHFFFAOYSA-N
MW384.78 g/mol
LogP2.00
Rot. Bonds4

About N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide

N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (PubChem CID 4589689) has the molecular formula C18H13ClN4O4 and a molecular weight of 384.78 g/mol. Its IUPAC name is N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
PubChem CID4589689
Molecular FormulaC18H13ClN4O4
Molecular Weight384.78 g/mol
Exact Mass384.06
IUPAC NameN-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2ccccc12)NN=Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C18H13ClN4O4/c19-13-6-16-15(26-9-27-16)5-10(13)8-20-22-17(24)7-14-11-3-1-2-4-12(11)18(25)23-21-14/h1-6,8H,7,9H2,(H,22,24)(H,23,25)
InChIKeyNNSVMLWDSGDMEJ-UHFFFAOYSA-N
XLogP2.00
TPSA105.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.78
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-phenylacetamide
CID 5332602
N-[(E)-anthracen-9-ylmethylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 21229816
2-(1,3-benzodioxol-5-yl)-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 126055349
2-(4-oxo-3H-phthalazin-1-yl)-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 21213713
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethylphenyl)acetamide
CID 5425784
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-fluoroanilino)acetamide
CID 905701
3,4-dichloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]benzamide
CID 1001986
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]acetamide
CID 4506829
N-(benzhydrylideneamino)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 24574917
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-methoxyanilino)acetamide
CID 1272919
(2S)-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-hydroxy-2-phenylacetamide
CID 831213
N-[(E)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-[5-(2-chlorophenyl)tetrazol-2-yl]acetamide
CID 73253796

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide (CID 4589689) is N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is O=C(Cc1n[nH]c(=O)c2ccccc12)NN=Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
The InChIKey is NNSVMLWDSGDMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4/c19-13-6-16-15(26-9-27-16)5-10(13)8-20-22-17(24)7-14-11-3-1-2-4-12(11)18(25)23-21-14/h1-6,8H,7,9H2,(H,22,24)(H,23,25).
What are the key properties of N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide?
N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide has a molecular weight of 384.78 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-2-(4-oxo-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 4589689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).