6-chlorocyclohexa-2,4-diene-1,1-diamine

C6H9ClN2 — CID 174711807

IUPAC6-chlorocyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC=CC1Cl
InChIInChI=1S/C6H9ClN2/c7-5-3-1-2-4-6(5,8)9/h1-5H,8-9H2
InChIKeyCSDACLWXHZQMSS-UHFFFAOYSA-N
MW144.60 g/mol
LogP0.33
Rot. Bonds

About 6-chlorocyclohexa-2,4-diene-1,1-diamine

6-chlorocyclohexa-2,4-diene-1,1-diamine (PubChem CID 174711807) has the molecular formula C6H9ClN2 and a molecular weight of 144.60 g/mol. Its IUPAC name is 6-chlorocyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

Compound Name6-chlorocyclohexa-2,4-diene-1,1-diamine
PubChem CID174711807
Molecular FormulaC6H9ClN2
Molecular Weight144.60 g/mol
Exact Mass144.05
IUPAC Name6-chlorocyclohexa-2,4-diene-1,1-diamine
SMILESNC1(N)C=CC=CC1Cl
InChIInChI=1S/C6H9ClN2/c7-5-3-1-2-4-6(5,8)9/h1-5H,8-9H2
InChIKeyCSDACLWXHZQMSS-UHFFFAOYSA-N
XLogP0.33
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 ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

p-Dichloranilin
CID 67848008
1-Chloranilin
CID 69754128
o-Dichloranilin
CID 70609865
6-Chloro-1-fluorocyclohexa-2,4-dien-1-amine
CID 162514275
6,6-Dichlorocyclohexa-2,4-diene-1,1-diamine
CID 17802374
1,3-Dichlorocyclohexa-2,4-dien-1-amine
CID 21219786
6-Chlorocyclohexa-2,4-dien-1-amine
CID 23505202
4-Chlorocyclohexa-1,5-diene-1,4-diamine
CID 70386294
3,4-Dichlorocyclohexa-1,5-diene-1,4-diamine
CID 70396219
(4S)-4-chlorocyclohexa-1,5-dien-1-amine
CID 89751915
1,6-Dichlorocyclohexa-2,4-dien-1-amine;ethane
CID 90006178
1,5,6-Trichlorocyclohexa-2,4-dien-1-amine
CID 141413706

Frequently Asked Questions

What is the IUPAC name of 6-chlorocyclohexa-2,4-diene-1,1-diamine?
The IUPAC name of 6-chlorocyclohexa-2,4-diene-1,1-diamine (CID 174711807) is 6-chlorocyclohexa-2,4-diene-1,1-diamine.
What is the SMILES notation for 6-chlorocyclohexa-2,4-diene-1,1-diamine?
The canonical SMILES for 6-chlorocyclohexa-2,4-diene-1,1-diamine is NC1(N)C=CC=CC1Cl.
What is the InChIKey of 6-chlorocyclohexa-2,4-diene-1,1-diamine?
The InChIKey is CSDACLWXHZQMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2/c7-5-3-1-2-4-6(5,8)9/h1-5H,8-9H2.
What are the key properties of 6-chlorocyclohexa-2,4-diene-1,1-diamine?
6-chlorocyclohexa-2,4-diene-1,1-diamine has a molecular weight of 144.60 g/mol, XLogP of 0.33, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chlorocyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 174711807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).