6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid

C16H14Cl2N2O2 — CID 4913342

IUPAC6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid
SMILESCC1(C)C2CCC1(C(=O)O)c1nc3cc(Cl)c(Cl)cc3nc12
InChIInChI=1S/C16H14Cl2N2O2/c1-15(2)7-3-4-16(15,14(21)22)13-12(7)19-10-5-8(17)9(18)6-11(10)20-13/h5-7H,3-4H2,1-2H3,(H,21,22)
InChIKeyKNUHZZBBCAAJBN-UHFFFAOYSA-N
MW337.21 g/mol
LogP4.18
Rot. Bonds1

About 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid

6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid (PubChem CID 4913342) has the molecular formula C16H14Cl2N2O2 and a molecular weight of 337.21 g/mol. Its IUPAC name is 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid.

Molecular Properties

Compound Name6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid
PubChem CID4913342
Molecular FormulaC16H14Cl2N2O2
Molecular Weight337.21 g/mol
Exact Mass336.04
IUPAC Name6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid
SMILESCC1(C)C2CCC1(C(=O)O)c1nc3cc(Cl)c(Cl)cc3nc12
InChIInChI=1S/C16H14Cl2N2O2/c1-15(2)7-3-4-16(15,14(21)22)13-12(7)19-10-5-8(17)9(18)6-11(10)20-13/h5-7H,3-4H2,1-2H3,(H,21,22)
InChIKeyKNUHZZBBCAAJBN-UHFFFAOYSA-N
XLogP4.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.21
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
The IUPAC name of 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid (CID 4913342) is 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid.
What is the SMILES notation for 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
The canonical SMILES for 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid is CC1(C)C2CCC1(C(=O)O)c1nc3cc(Cl)c(Cl)cc3nc12.
What is the InChIKey of 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
The InChIKey is KNUHZZBBCAAJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O2/c1-15(2)7-3-4-16(15,14(21)22)13-12(7)19-10-5-8(17)9(18)6-11(10)20-13/h5-7H,3-4H2,1-2H3,(H,21,22).
What are the key properties of 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid?
6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid has a molecular weight of 337.21 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dichloro-15,15-dimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxylic acid is sourced from PubChem (CID 4913342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).