4-chlorocyclohexa-1,5-diene-1,4-diamine

C6H9ClN2 — CID 70386294

IUPAC4-chlorocyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(Cl)C=C1
InChIInChI=1S/C6H9ClN2/c7-6(9)3-1-5(8)2-4-6/h1-3H,4,8-9H2
InChIKeyPUCLIVLEHNNLMV-UHFFFAOYSA-N
MW144.60 g/mol
LogP0.68
Rot. Bonds

About 4-chlorocyclohexa-1,5-diene-1,4-diamine

4-chlorocyclohexa-1,5-diene-1,4-diamine (PubChem CID 70386294) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 4-chlorocyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-chlorocyclohexa-1,5-diene-1,4-diamine
PubChem CID70386294
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name4-chlorocyclohexa-1,5-diene-1,4-diamine
SMILESNC1=CCC(N)(Cl)C=C1
InChIInChI=1S/C6H9ClN2/c7-6(9)3-1-5(8)2-4-6/h1-3H,4,8-9H2
InChIKeyPUCLIVLEHNNLMV-UHFFFAOYSA-N
XLogP0.68
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.60
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-Chloro-5-fluoro-1,3-phenylenediamine
CID 129738455
Diaminocyclo-hexadiene
CID 17944482
1,5-Cyclohexadienylamine
CID 20196055
4-Amino-paraphenylenediamine
CID 67421268
p-Dichloranilin
CID 67848008
1-Chloranilin
CID 69754128
m-Chloro-m-Chloraniline
CID 88645340
3-Chloro-4-fluorocyclohexa-1,5-dien-1-amine
CID 143966843
2-Chloro-1-fluorocyclohexa-3,5-diene-1,3-diamine
CID 151269898
4-Chloro-4-fluorocyclohexa-1,5-dien-1-amine
CID 153879406
4-Fluorocyclohexa-1,5-diene-1,4-diamine
CID 153971398
5-Chloro-5-fluorocyclohexa-1,3-dien-1-amine
CID 163640660

Frequently Asked Questions

What is the IUPAC name of 4-chlorocyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-chlorocyclohexa-1,5-diene-1,4-diamine (CID 70386294) is 4-chlorocyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-chlorocyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-chlorocyclohexa-1,5-diene-1,4-diamine is NC1=CCC(N)(Cl)C=C1.
What is the InChIKey of 4-chlorocyclohexa-1,5-diene-1,4-diamine?
The InChIKey is PUCLIVLEHNNLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c7-6(9)3-1-5(8)2-4-6/h1-3H,4,8-9H2.
What are the key properties of 4-chlorocyclohexa-1,5-diene-1,4-diamine?
4-chlorocyclohexa-1,5-diene-1,4-diamine has a molecular weight of 144.60 g/mol, XLogP of 0.68, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorocyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 70386294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).