N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine

C16H11ClN4O2 — CID 6148660

IUPACN-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine
SMILESClc1cc2c(cc1/C=N\Nc1nncc3ccccc13)OCO2
InChIInChI=1S/C16H11ClN4O2/c17-13-6-15-14(22-9-23-15)5-11(13)8-19-21-16-12-4-2-1-3-10(12)7-18-20-16/h1-8H,9H2,(H,20,21)/b19-8-
InChIKeyLNGQJVKUIAETHX-UWVJOHFNSA-N
MW326.74 g/mol
LogP3.46
Rot. Bonds3

About N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine

N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine (PubChem CID 6148660) has the molecular formula C16H11ClN4O2 and a molecular weight of 326.74 g/mol. Its IUPAC name is N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine.

Molecular Properties

Compound NameN-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine
PubChem CID6148660
Molecular FormulaC16H11ClN4O2
Molecular Weight326.74 g/mol
Exact Mass326.06
IUPAC NameN-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine
SMILESClc1cc2c(cc1/C=N\Nc1nncc3ccccc13)OCO2
InChIInChI=1S/C16H11ClN4O2/c17-13-6-15-14(22-9-23-15)5-11(13)8-19-21-16-12-4-2-1-3-10(12)7-18-20-16/h1-8H,9H2,(H,20,21)/b19-8-
InChIKeyLNGQJVKUIAETHX-UWVJOHFNSA-N
XLogP3.46
TPSA68.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.46
H-Bond Donors ≤ 51
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'}

Analyze N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(phthalazin-1-ylhydrazinylidene)methyl]benzene-1,2,4-triol
CID 140599283
N-[(Z)-(4-chlorophenyl)methylideneamino]phthalazin-1-amine
CID 6111828
N-[(2,3-dimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6812902
N-[(2-diphenylphosphanylphenyl)methylideneamino]phthalazin-1-amine
CID 71820462
3-chloro-N-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]aniline
CID 154190515
3-N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-1,2,4-triazole-3,4-diamine
CID 124548073
N-(pyridin-2-ylmethylideneamino)phthalazin-1-amine
CID 24792239
N-[(3,4,5-trimethoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6828163
N-[(3-methoxyphenyl)methylideneamino]phthalazin-1-amine
CID 6831939
N-[[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]phthalazin-1-amine
CID 6795834
4-methyl-N-[2-[(Z)-(phthalazin-1-ylhydrazinylidene)methyl]phenyl]benzenesulfonamide
CID 38114717
2,3-dimethoxy-6-[(phthalazin-1-ylhydrazinylidene)methyl]benzoic acid
CID 6795285

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine?
The IUPAC name of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine (CID 6148660) is N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine.
What is the SMILES notation for N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine?
The canonical SMILES for N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine is Clc1cc2c(cc1/C=N\Nc1nncc3ccccc13)OCO2.
What is the InChIKey of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine?
The InChIKey is LNGQJVKUIAETHX-UWVJOHFNSA-N. The full InChI is InChI=1S/C16H11ClN4O2/c17-13-6-15-14(22-9-23-15)5-11(13)8-19-21-16-12-4-2-1-3-10(12)7-18-20-16/h1-8H,9H2,(H,20,21)/b19-8-.
What are the key properties of N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine?
N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine has a molecular weight of 326.74 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]phthalazin-1-amine is sourced from PubChem (CID 6148660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).