(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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Related Compounds

ethane;3-hydroxy-5-(9-methyltriphenylen-2-yl)benzonitrile
CID 145448475
(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038504
8-hydroxyphenanthrene-3-carbonitrile
CID 141318774
2-(2-chloro-4-cyanophenoxy)-3-methylbenzoic acid
CID 63092622
(2-chloro-6-methylphenyl) hydrogen carbonate
CID 155766617
tridecacyclo[28.12.0.02,15.03,8.04,41.09,14.013,18.016,29.017,22.023,28.027,32.031,36.037,42]dotetraconta-1,3,5,7,9,11,13,15,17(22),18,20,23,25,27(32),28,30,33,35,37(42),38,40-henicosaene-6,11-dicarbonitrile
CID 139258117
2,3-dimethoxy-5-methylnaphthalene-1,4-diol
CID 21399669
6-cyanonaphthalene-1-carboxylic acid
CID 22622245
1-cyano-7-(2,6-dimethylphenoxy)-4-hydroxyisoquinoline-3-carboxylic acid
CID 141180457
3-(5-cyano-2-methylphenoxy)benzoic acid
CID 107658929
19,42-diphenylpentadecacyclo[26.18.2.22,5.17,14.130,37.03,24.04,21.06,20.08,13.025,47.029,43.031,36.044,48.018,50.041,49]dopentaconta-1(46),2,4,6,8,10,12,14(50),15,17,19,21,23,25(47),26,28(48),29,31,33,35,37(49),38,40,42,44,51-hexacosaene-16-carbonitrile
CID 146537860
(2-cyano-6-methylphenoxy) hydrogen carbonate
CID 134267215

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).