2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine

C10H4Cl6N2 — CID 139971429

IUPAC2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine
SMILESNc1c(Cl)c(Cl)c(Cl)c2c(N)c(Cl)c(Cl)c(Cl)c12
InChIInChI=1S/C10H4Cl6N2/c11-3-1-2(10(18)8(16)5(3)13)4(12)6(14)7(15)9(1)17/h17-18H2
InChIKeyQZBSWRFMRAVPNR-UHFFFAOYSA-N
MW364.87 g/mol
LogP5.92
Rot. Bonds

About 2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine

2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine (PubChem CID 139971429) has the molecular formula C10H4Cl6N2 and a molecular weight of 364.87 g/mol. Its IUPAC name is 2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine.

Molecular Properties

Compound Name2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine
PubChem CID139971429
Molecular FormulaC10H4Cl6N2
Molecular Weight364.87 g/mol
Exact Mass361.85
IUPAC Name2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine
SMILESNc1c(Cl)c(Cl)c(Cl)c2c(N)c(Cl)c(Cl)c(Cl)c12
InChIInChI=1S/C10H4Cl6N2/c11-3-1-2(10(18)8(16)5(3)13)4(12)6(14)7(15)9(1)17/h17-18H2
InChIKeyQZBSWRFMRAVPNR-UHFFFAOYSA-N
XLogP5.92
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.87
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine
CID 139971450
3-(4-amino-2,3,5,6-tetrachlorophenyl)-2,4,5,6-tetrachloroaniline;4-(4-amino-2,3,5,6-tetrachlorophenyl)-2,3,5,6-tetrachloroaniline
CID 19354140
bis(1,2,3,4,5,6-hexachlorobenzene);hydrate
CID 174447224
1,2,3,4,5,6-hexachlorobenzene;λ2-plumbane
CID 174727181
3,4,5-trichloro-2,6-di(propan-2-yl)aniline
CID 141053137
4-amino-2,3,5,6-tetrachlorobenzoic acid
CID 71436555
2,4,6-trichloro-3,5-dimethylaniline
CID 130155317
3,4,5,6-tetrachloropyridin-1-ium-2-amine
CID 7164503
3,4,5,6,7,8-hexachloronaphthalene-1,2-diol
CID 22178257
3-[3-(3-amino-2,4,5,6-tetrachlorophenoxy)-2-chlorophenoxy]-2,4,5,6-tetrachloroaniline
CID 139791075
4-amino-6-chlorobenzene-1,2,3,5-tetrol
CID 143852274
3,4,6-trichloro-2-(1,1,2,2,2-pentafluoroethoxy)aniline
CID 158536380

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine?
The IUPAC name of 2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine (CID 139971429) is 2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine.
What is the SMILES notation for 2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine?
The canonical SMILES for 2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine is Nc1c(Cl)c(Cl)c(Cl)c2c(N)c(Cl)c(Cl)c(Cl)c12.
What is the InChIKey of 2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine?
The InChIKey is QZBSWRFMRAVPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl6N2/c11-3-1-2(10(18)8(16)5(3)13)4(12)6(14)7(15)9(1)17/h17-18H2.
What are the key properties of 2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine?
2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine has a molecular weight of 364.87 g/mol, XLogP of 5.92, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine is sourced from PubChem (CID 139971429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).