3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde

C16H13Cl2NO — CID 88833708

IUPAC3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde
SMILESO=CN1C2=CC=CCC2C2C(c3ccccc31)C2(Cl)Cl
InChIInChI=1S/C16H13Cl2NO/c17-16(18)14-10-5-1-3-7-12(10)19(9-20)13-8-4-2-6-11(13)15(14)16/h1-5,7-9,11,14-15H,6H2
InChIKeyVHNGZTLNIYUOFG-UHFFFAOYSA-N
MW306.19 g/mol
LogP4.01
Rot. Bonds1

About 3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde

3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde (PubChem CID 88833708) has the molecular formula C16H13Cl2NO and a molecular weight of 306.19 g/mol. Its IUPAC name is 3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde.

Molecular Properties

Compound Name3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde
PubChem CID88833708
Molecular FormulaC16H13Cl2NO
Molecular Weight306.19 g/mol
Exact Mass305.04
IUPAC Name3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde
SMILESO=CN1C2=CC=CCC2C2C(c3ccccc31)C2(Cl)Cl
InChIInChI=1S/C16H13Cl2NO/c17-16(18)14-10-5-1-3-7-12(10)19(9-20)13-8-4-2-6-11(13)15(14)16/h1-5,7-9,11,14-15H,6H2
InChIKeyVHNGZTLNIYUOFG-UHFFFAOYSA-N
XLogP4.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde?
The IUPAC name of 3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde (CID 88833708) is 3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde.
What is the SMILES notation for 3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde?
The canonical SMILES for 3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde is O=CN1C2=CC=CCC2C2C(c3ccccc31)C2(Cl)Cl.
What is the InChIKey of 3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde?
The InChIKey is VHNGZTLNIYUOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO/c17-16(18)14-10-5-1-3-7-12(10)19(9-20)13-8-4-2-6-11(13)15(14)16/h1-5,7-9,11,14-15H,6H2.
What are the key properties of 3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde?
3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde has a molecular weight of 306.19 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-11-azatetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),7,9,12,14-pentaene-11-carbaldehyde is sourced from PubChem (CID 88833708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).