4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane

C13H16Cl2N2 — CID 174668389

IUPAC4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane
SMILESC.NC1(N)C=CC(c2cccc(Cl)c2Cl)=CC1
InChIInChI=1S/C12H12Cl2N2.CH4/c13-10-3-1-2-9(11(10)14)8-4-6-12(15,16)7-5-8;/h1-6H,7,15-16H2;1H4
InChIKeyYKAYSGLOOCJBEW-UHFFFAOYSA-N
MW271.19 g/mol
LogP3.59
Rot. Bonds1

About 4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane

4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane (PubChem CID 174668389) has the molecular formula C13H16Cl2N2 and a molecular weight of 271.19 g/mol. Its IUPAC name is 4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane.

Molecular Properties

Compound Name4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane
PubChem CID174668389
Molecular FormulaC13H16Cl2N2
Molecular Weight271.19 g/mol
Exact Mass270.07
IUPAC Name4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane
SMILESC.NC1(N)C=CC(c2cccc(Cl)c2Cl)=CC1
InChIInChI=1S/C12H12Cl2N2.CH4/c13-10-3-1-2-9(11(10)14)8-4-6-12(15,16)7-5-8;/h1-6H,7,15-16H2;1H4
InChIKeyYKAYSGLOOCJBEW-UHFFFAOYSA-N
XLogP3.59
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 174821956
4-(2,3-dimethoxyphenyl)cyclohexa-2,4-diene-1,1-diamine
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2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzenesulfonic acid
CID 88844306
tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane
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4-(2-chlorophenyl)-1-fluorocyclohexa-2,4-diene-1-sulfonyl chloride
CID 175393703
1,2-dichloro-3-(4-fluorophenyl)benzene
CID 57058690
1,2-dichloro-3-(2-chloro-6-methylphenyl)benzene
CID 66251613
4-(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)aniline
CID 152565245
CID 172733378
CID 172733378
3-(2,3-dichlorophenyl)pyrrole-2,5-dione
CID 22352874
5-(2,3-dichlorophenyl)-1H-indole-2,3-dione
CID 74982377
4-(2,3-dichlorophenyl)-2-methoxyaniline
CID 164513718

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane?
The IUPAC name of 4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane (CID 174668389) is 4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane.
What is the SMILES notation for 4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane?
The canonical SMILES for 4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane is C.NC1(N)C=CC(c2cccc(Cl)c2Cl)=CC1.
What is the InChIKey of 4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane?
The InChIKey is YKAYSGLOOCJBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2.CH4/c13-10-3-1-2-9(11(10)14)8-4-6-12(15,16)7-5-8;/h1-6H,7,15-16H2;1H4.
What are the key properties of 4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane?
4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane has a molecular weight of 271.19 g/mol, XLogP of 3.59, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dichlorophenyl)cyclohexa-2,4-diene-1,1-diamine;methane is sourced from PubChem (CID 174668389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).