3-(1-isocyanatocyclopentyl)-9H-carbazole

C18H16N2O — CID 117442654

IUPAC3-(1-isocyanatocyclopentyl)-9H-carbazole
SMILESO=C=NC1(c2ccc3[nH]c4ccccc4c3c2)CCCC1
InChIInChI=1S/C18H16N2O/c21-12-19-18(9-3-4-10-18)13-7-8-17-15(11-13)14-5-1-2-6-16(14)20-17/h1-2,5-8,11,20H,3-4,9-10H2
InChIKeySSXKSWMTLFRSQC-UHFFFAOYSA-N
MW276.34 g/mol
LogP4.43
Rot. Bonds2

About 3-(1-isocyanatocyclopentyl)-9H-carbazole

3-(1-isocyanatocyclopentyl)-9H-carbazole (PubChem CID 117442654) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-(1-isocyanatocyclopentyl)-9H-carbazole.

Molecular Properties

Compound Name3-(1-isocyanatocyclopentyl)-9H-carbazole
PubChem CID117442654
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name3-(1-isocyanatocyclopentyl)-9H-carbazole
SMILESO=C=NC1(c2ccc3[nH]c4ccccc4c3c2)CCCC1
InChIInChI=1S/C18H16N2O/c21-12-19-18(9-3-4-10-18)13-7-8-17-15(11-13)14-5-1-2-6-16(14)20-17/h1-2,5-8,11,20H,3-4,9-10H2
InChIKeySSXKSWMTLFRSQC-UHFFFAOYSA-N
XLogP4.43
TPSA45.22 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-isocyanatocyclopentyl)-9H-carbazole?
The IUPAC name of 3-(1-isocyanatocyclopentyl)-9H-carbazole (CID 117442654) is 3-(1-isocyanatocyclopentyl)-9H-carbazole.
What is the SMILES notation for 3-(1-isocyanatocyclopentyl)-9H-carbazole?
The canonical SMILES for 3-(1-isocyanatocyclopentyl)-9H-carbazole is O=C=NC1(c2ccc3[nH]c4ccccc4c3c2)CCCC1.
What is the InChIKey of 3-(1-isocyanatocyclopentyl)-9H-carbazole?
The InChIKey is SSXKSWMTLFRSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c21-12-19-18(9-3-4-10-18)13-7-8-17-15(11-13)14-5-1-2-6-16(14)20-17/h1-2,5-8,11,20H,3-4,9-10H2.
What are the key properties of 3-(1-isocyanatocyclopentyl)-9H-carbazole?
3-(1-isocyanatocyclopentyl)-9H-carbazole has a molecular weight of 276.34 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-isocyanatocyclopentyl)-9H-carbazole is sourced from PubChem (CID 117442654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).