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

C15H9Cl2N3O4S — CID 168522992

IUPAC3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid
SMILESN#CCC(=O)Nc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C15H9Cl2N3O4S/c16-7-3-9-10-4-8(17)6-12(25(22,23)24)15(10)20-14(9)11(5-7)19-13(21)1-2-18/h3-6,20H,1H2,(H,19,21)(H,22,23,24)
InChIKeyPMUCXTOJWFOOAL-UHFFFAOYSA-N
MW398.23 g/mol
LogP3.73
Rot. Bonds3

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

3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid (PubChem CID 168522992) has the molecular formula C15H9Cl2N3O4S and a molecular weight of 398.23 g/mol. Its IUPAC name is 3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid.

Molecular Properties

Compound Name3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid
PubChem CID168522992
Molecular FormulaC15H9Cl2N3O4S
Molecular Weight398.23 g/mol
Exact Mass396.97
IUPAC Name3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid
SMILESN#CCC(=O)Nc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12
InChIInChI=1S/C15H9Cl2N3O4S/c16-7-3-9-10-4-8(17)6-12(25(22,23)24)15(10)20-14(9)11(5-7)19-13(21)1-2-18/h3-6,20H,1H2,(H,19,21)(H,22,23,24)
InChIKeyPMUCXTOJWFOOAL-UHFFFAOYSA-N
XLogP3.73
TPSA123.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.23
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid?
The IUPAC name of 3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid (CID 168522992) is 3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid.
What is the SMILES notation for 3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid?
The canonical SMILES for 3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid is N#CCC(=O)Nc1cc(Cl)cc2c1[nH]c1c(S(=O)(=O)O)cc(Cl)cc12.
What is the InChIKey of 3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid?
The InChIKey is PMUCXTOJWFOOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl2N3O4S/c16-7-3-9-10-4-8(17)6-12(25(22,23)24)15(10)20-14(9)11(5-7)19-13(21)1-2-18/h3-6,20H,1H2,(H,19,21)(H,22,23,24).
What are the key properties of 3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid?
3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid has a molecular weight of 398.23 g/mol, XLogP of 3.73, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-8-[(2-cyanoacetyl)amino]-9H-carbazole-1-sulfonic acid is sourced from PubChem (CID 168522992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).