2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione

C18H12ClNO4 — CID 7309637

IUPAC2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione
SMILESO=C1/C(=N/Cc2ccc3c(c2)OCO3)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C18H12ClNO4/c19-15-16(18(22)12-4-2-1-3-11(12)17(15)21)20-8-10-5-6-13-14(7-10)24-9-23-13/h1-7,15H,8-9H2/b20-16+
InChIKeyKNNOZZQBAKATAM-CAPFRKAQSA-N
MW341.75 g/mol
LogP3.04
Rot. Bonds2

About 2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione

2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione (PubChem CID 7309637) has the molecular formula C18H12ClNO4 and a molecular weight of 341.75 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione
PubChem CID7309637
Molecular FormulaC18H12ClNO4
Molecular Weight341.75 g/mol
Exact Mass341.05
IUPAC Name2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione
SMILESO=C1/C(=N/Cc2ccc3c(c2)OCO3)C(Cl)C(=O)c2ccccc21
InChIInChI=1S/C18H12ClNO4/c19-15-16(18(22)12-4-2-1-3-11(12)17(15)21)20-8-10-5-6-13-14(7-10)24-9-23-13/h1-7,15H,8-9H2/b20-16+
InChIKeyKNNOZZQBAKATAM-CAPFRKAQSA-N
XLogP3.04
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.75
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethyl)indene-1,3-dione
CID 171384168
(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-phenylcyclohexan-1-one
CID 6935787
5-(nitrosomethyl)-1,3-benzodioxole
CID 54405067
3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-4,1-benzoxathiepin-5-one
CID 11415767
4-(1,3-benzodioxol-5-ylmethyl)-1-(2-chlorophenyl)sulfonylpiperidine
CID 46086954
N-(1,3-benzodioxol-5-ylmethyl)-4H-1,2,4-benzothiadiazin-3-imine
CID 142573841
2-(1,3-benzodioxol-5-ylmethyl)benzo[de]isoquinoline-1,3-dione
CID 2853218
5-[(1S)-2-(1,3-benzodioxol-5-yl)-1-phenylethyl]-1,3-benzodioxole
CID 154709114
bis(2-(1,3-benzodioxol-5-ylmethyl)guanidine);sulfate
CID 23619438
(5S)-3-(1,3-benzodioxol-5-ylmethylimino)-5-(4-methoxyphenyl)cyclohexan-1-one
CID 7430163
3-(1,3-benzodioxol-5-ylmethyl)-2-(trifluoromethyl)benzo[f][1]benzofuran-4,9-dione
CID 102450132
5-(2-chloroethyl)-1,3-benzodioxole
CID 15815969

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione (CID 7309637) is 2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione is O=C1/C(=N/Cc2ccc3c(c2)OCO3)C(Cl)C(=O)c2ccccc21.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione?
The InChIKey is KNNOZZQBAKATAM-CAPFRKAQSA-N. The full InChI is InChI=1S/C18H12ClNO4/c19-15-16(18(22)12-4-2-1-3-11(12)17(15)21)20-8-10-5-6-13-14(7-10)24-9-23-13/h1-7,15H,8-9H2/b20-16+.
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione?
2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione has a molecular weight of 341.75 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylimino)-3-chloronaphthalene-1,4-dione is sourced from PubChem (CID 7309637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).