8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid

C14H10Cl3N3O3S — CID 169368316

IUPAC8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid
SMILESN/C(CCl)=N/c1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C14H10Cl3N3O3S/c15-5-12(18)19-10-3-6(16)1-8-9-2-7(17)4-11(24(21,22)23)14(9)20-13(8)10/h1-4,20H,5H2,(H2,18,19)(H,21,22,23)
InChIKeyPZITUCRCIVXZRY-UHFFFAOYSA-N
MW406.68 g/mol
LogP4.10
Rot. Bonds3

About 8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid

8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid (PubChem CID 169368316) has the molecular formula C14H10Cl3N3O3S and a molecular weight of 406.68 g/mol. Its IUPAC name is 8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid
PubChem CID169368316
Molecular FormulaC14H10Cl3N3O3S
Molecular Weight406.68 g/mol
Exact Mass404.95
IUPAC Name8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid
SMILESN/C(CCl)=N/c1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C14H10Cl3N3O3S/c15-5-12(18)19-10-3-6(16)1-8-9-2-7(17)4-11(24(21,22)23)14(9)20-13(8)10/h1-4,20H,5H2,(H2,18,19)(H,21,22,23)
InChIKeyPZITUCRCIVXZRY-UHFFFAOYSA-N
XLogP4.10
TPSA108.54 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.68
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The IUPAC name of 8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid (CID 169368316) is 8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid is N/C(CCl)=N/c1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12.
What is the InChIKey of 8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
The InChIKey is PZITUCRCIVXZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3N3O3S/c15-5-12(18)19-10-3-6(16)1-8-9-2-7(17)4-11(24(21,22)23)14(9)20-13(8)10/h1-4,20H,5H2,(H2,18,19)(H,21,22,23).
What are the key properties of 8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid?
8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid has a molecular weight of 406.68 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1-amino-2-chloroethylidene)amino]-3,6-dichloro-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 169368316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).