(9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol

C15H18N2O2 — CID 140778667

IUPAC(9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol
SMILES[C-]#[N+]c1ccc2c(c1)C1(C)CCN(C)[C@H](C2)C1(O)O
InChIInChI=1S/C15H18N2O2/c1-14-6-7-17(3)13(15(14,18)19)8-10-4-5-11(16-2)9-12(10)14/h4-5,9,13,18-19H,6-8H2,1,3H3/t13-,14?/m1/s1
InChIKeyMFILLQVTMDEACQ-KWCCSABGSA-N
MW258.32 g/mol
LogP1.44
Rot. Bonds

About (9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol

(9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol (PubChem CID 140778667) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol.

Molecular Properties

Compound Name(9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol
PubChem CID140778667
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol
SMILES[C-]#[N+]c1ccc2c(c1)C1(C)CCN(C)[C@H](C2)C1(O)O
InChIInChI=1S/C15H18N2O2/c1-14-6-7-17(3)13(15(14,18)19)8-10-4-5-11(16-2)9-12(10)14/h4-5,9,13,18-19H,6-8H2,1,3H3/t13-,14?/m1/s1
InChIKeyMFILLQVTMDEACQ-KWCCSABGSA-N
XLogP1.44
TPSA48.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol?
The IUPAC name of (9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol (CID 140778667) is (9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol.
What is the SMILES notation for (9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol?
The canonical SMILES for (9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol is [C-]#[N+]c1ccc2c(c1)C1(C)CCN(C)[C@H](C2)C1(O)O.
What is the InChIKey of (9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol?
The InChIKey is MFILLQVTMDEACQ-KWCCSABGSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-14-6-7-17(3)13(15(14,18)19)8-10-4-5-11(16-2)9-12(10)14/h4-5,9,13,18-19H,6-8H2,1,3H3/t13-,14?/m1/s1.
What are the key properties of (9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol?
(9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol has a molecular weight of 258.32 g/mol, XLogP of 1.44, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9R)-4-isocyano-1,10-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13,13-diol is sourced from PubChem (CID 140778667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).