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

C10H4Cl6N2 — CID 139971450

IUPAC1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine
SMILESNc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(N)c(Cl)c2c1Cl
InChIInChI=1S/C10H4Cl6N2/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12/h17-18H2
InChIKeyROBWEIBWZICNDL-UHFFFAOYSA-N
MW364.87 g/mol
LogP5.92
Rot. Bonds

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

1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine (PubChem CID 139971450) has the molecular formula C10H4Cl6N2 and a molecular weight of 364.87 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine.

Molecular Properties

Compound Name1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine
PubChem CID139971450
Molecular FormulaC10H4Cl6N2
Molecular Weight364.87 g/mol
Exact Mass361.85
IUPAC Name1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine
SMILESNc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(N)c(Cl)c2c1Cl
InChIInChI=1S/C10H4Cl6N2/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12/h17-18H2
InChIKeyROBWEIBWZICNDL-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_1', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6,7,8-hexachloronaphthalene-1,5-diamine
CID 139971429
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
2,4,6-trichloro-3,5-dimethylaniline
CID 130155317
4-amino-2,3,5,6-tetrachlorobenzoic acid
CID 71436555
4-amino-5,6-dichlorobenzene-1,3-disulfonamide
CID 2781602
2,4-dichloro-5-fluorobenzene-1,3-diamine
CID 12029505
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-3,5,6-trichloro-2-pyridinyl)methanediol
CID 169451317
4-amino-6-chlorobenzene-1,2,3,5-tetrol
CID 143852274
2,3,5-trichloro-6-hydrazinylpyridin-4-amine
CID 2388444
3,5,6-trichloro-2-N-propylpyridine-2,4-diamine
CID 102383001

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine?
The IUPAC name of 1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine (CID 139971450) is 1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine.
What is the SMILES notation for 1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine?
The canonical SMILES for 1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine is Nc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(N)c(Cl)c2c1Cl.
What is the InChIKey of 1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine?
The InChIKey is ROBWEIBWZICNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4Cl6N2/c11-3-1-2(5(13)9(17)7(3)15)6(14)10(18)8(16)4(1)12/h17-18H2.
What are the key properties of 1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine?
1,3,4,5,6,8-hexachloronaphthalene-2,7-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 1,3,4,5,6,8-hexachloronaphthalene-2,7-diamine is sourced from PubChem (CID 139971450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).