(7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate

C17H11NO4 — CID 175081302

IUPAC(7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate
SMILESCc1cccc2c1c(O)c(OC(=O)O)c1cc(C#N)ccc12
InChIInChI=1S/C17H11NO4/c1-9-3-2-4-12-11-6-5-10(8-18)7-13(11)16(22-17(20)21)15(19)14(9)12/h2-7,19H,1H3,(H,20,21)
InChIKeyFXXQIUOLXQMZJP-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.94
Rot. Bonds1

About (7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate

(7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate (PubChem CID 175081302) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is (7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate.

Molecular Properties

Compound Name(7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate
PubChem CID175081302
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name(7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate
SMILESCc1cccc2c1c(O)c(OC(=O)O)c1cc(C#N)ccc12
InChIInChI=1S/C17H11NO4/c1-9-3-2-4-12-11-6-5-10(8-18)7-13(11)16(22-17(20)21)15(19)14(9)12/h2-7,19H,1H3,(H,20,21)
InChIKeyFXXQIUOLXQMZJP-UHFFFAOYSA-N
XLogP3.94
TPSA90.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate?
The IUPAC name of (7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate (CID 175081302) is (7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate.
What is the SMILES notation for (7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate?
The canonical SMILES for (7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate is Cc1cccc2c1c(O)c(OC(=O)O)c1cc(C#N)ccc12.
What is the InChIKey of (7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate?
The InChIKey is FXXQIUOLXQMZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c1-9-3-2-4-12-11-6-5-10(8-18)7-13(11)16(22-17(20)21)15(19)14(9)12/h2-7,19H,1H3,(H,20,21).
What are the key properties of (7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate?
(7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate has a molecular weight of 293.28 g/mol, XLogP of 3.94, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-cyano-10-hydroxy-1-methylphenanthren-9-yl) hydrogen carbonate is sourced from PubChem (CID 175081302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).