bis(4-chlorobenzene-1,3-diamine);hydrate

C12H16Cl2N4O — CID 174419312

IUPACbis(4-chlorobenzene-1,3-diamine);hydrate
SMILESNc1ccc(Cl)c(N)c1.Nc1ccc(Cl)c(N)c1.O
InChIInChI=1S/2C6H7ClN2.H2O/c2*7-5-2-1-4(8)3-6(5)9;/h2*1-3H,8-9H2;1H2
InChIKeyZZWBAXKCFWURKW-UHFFFAOYSA-N
MW303.19 g/mol
LogP2.18
Rot. Bonds

About bis(4-chlorobenzene-1,3-diamine);hydrate

bis(4-chlorobenzene-1,3-diamine);hydrate (PubChem CID 174419312) has the molecular formula C12H16Cl2N4O and a molecular weight of 303.19 g/mol. Its IUPAC name is bis(4-chlorobenzene-1,3-diamine);hydrate.

Molecular Properties

Compound Namebis(4-chlorobenzene-1,3-diamine);hydrate
PubChem CID174419312
Molecular FormulaC12H16Cl2N4O
Molecular Weight303.19 g/mol
Exact Mass302.07
IUPAC Namebis(4-chlorobenzene-1,3-diamine);hydrate
SMILESNc1ccc(Cl)c(N)c1.Nc1ccc(Cl)c(N)c1.O
InChIInChI=1S/2C6H7ClN2.H2O/c2*7-5-2-1-4(8)3-6(5)9;/h2*1-3H,8-9H2;1H2
InChIKeyZZWBAXKCFWURKW-UHFFFAOYSA-N
XLogP2.18
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.19
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze bis(4-chlorobenzene-1,3-diamine);hydrate 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 bis(4-chlorobenzene-1,3-diamine);hydrate?
The IUPAC name of bis(4-chlorobenzene-1,3-diamine);hydrate (CID 174419312) is bis(4-chlorobenzene-1,3-diamine);hydrate.
What is the SMILES notation for bis(4-chlorobenzene-1,3-diamine);hydrate?
The canonical SMILES for bis(4-chlorobenzene-1,3-diamine);hydrate is Nc1ccc(Cl)c(N)c1.Nc1ccc(Cl)c(N)c1.O.
What is the InChIKey of bis(4-chlorobenzene-1,3-diamine);hydrate?
The InChIKey is ZZWBAXKCFWURKW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7ClN2.H2O/c2*7-5-2-1-4(8)3-6(5)9;/h2*1-3H,8-9H2;1H2.
What are the key properties of bis(4-chlorobenzene-1,3-diamine);hydrate?
bis(4-chlorobenzene-1,3-diamine);hydrate has a molecular weight of 303.19 g/mol, XLogP of 2.18, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chlorobenzene-1,3-diamine);hydrate is sourced from PubChem (CID 174419312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).