[3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate

C10H11ClN4O2 — CID 146217397

IUPAC[3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(Cl)c1/C=N/N=C(N)N
InChIInChI=1S/C10H11ClN4O2/c1-6(16)17-9-4-2-3-8(11)7(9)5-14-15-10(12)13/h2-5H,1H3,(H4,12,13,15)/b14-5+
InChIKeyFNUZBAHBMGJAAJ-LHHJGKSTSA-N
MW254.68 g/mol
LogP0.87
Rot. Bonds3

About [3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate

[3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate (PubChem CID 146217397) has the molecular formula C10H11ClN4O2 and a molecular weight of 254.68 g/mol. Its IUPAC name is [3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate
PubChem CID146217397
Molecular FormulaC10H11ClN4O2
Molecular Weight254.68 g/mol
Exact Mass254.06
IUPAC Name[3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(Cl)c1/C=N/N=C(N)N
InChIInChI=1S/C10H11ClN4O2/c1-6(16)17-9-4-2-3-8(11)7(9)5-14-15-10(12)13/h2-5H,1H3,(H4,12,13,15)/b14-5+
InChIKeyFNUZBAHBMGJAAJ-LHHJGKSTSA-N
XLogP0.87
TPSA103.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate?
The IUPAC name of [3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate (CID 146217397) is [3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate.
What is the SMILES notation for [3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate?
The canonical SMILES for [3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate is CC(=O)Oc1cccc(Cl)c1/C=N/N=C(N)N.
What is the InChIKey of [3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate?
The InChIKey is FNUZBAHBMGJAAJ-LHHJGKSTSA-N. The full InChI is InChI=1S/C10H11ClN4O2/c1-6(16)17-9-4-2-3-8(11)7(9)5-14-15-10(12)13/h2-5H,1H3,(H4,12,13,15)/b14-5+.
What are the key properties of [3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate?
[3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate has a molecular weight of 254.68 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-2-[(E)-(diaminomethylidenehydrazinylidene)methyl]phenyl] acetate is sourced from PubChem (CID 146217397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).