(2-cyano-6-methylphenoxy) hydrogen carbonate

C9H7NO4 — CID 134267215

IUPAC(2-cyano-6-methylphenoxy) hydrogen carbonate
SMILESCc1cccc(C#N)c1OOC(=O)O
InChIInChI=1S/C9H7NO4/c1-6-3-2-4-7(5-10)8(6)13-14-9(11)12/h2-4H,1H3,(H,11,12)
InChIKeySDMXNSQBDRWMFB-UHFFFAOYSA-N
MW193.16 g/mol
LogP1.86
Rot. Bonds2

About (2-cyano-6-methylphenoxy) hydrogen carbonate

(2-cyano-6-methylphenoxy) hydrogen carbonate (PubChem CID 134267215) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is (2-cyano-6-methylphenoxy) hydrogen carbonate.

Molecular Properties

Compound Name(2-cyano-6-methylphenoxy) hydrogen carbonate
PubChem CID134267215
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name(2-cyano-6-methylphenoxy) hydrogen carbonate
SMILESCc1cccc(C#N)c1OOC(=O)O
InChIInChI=1S/C9H7NO4/c1-6-3-2-4-7(5-10)8(6)13-14-9(11)12/h2-4H,1H3,(H,11,12)
InChIKeySDMXNSQBDRWMFB-UHFFFAOYSA-N
XLogP1.86
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2-cyano-6-methylphenyl) acetate
CID 91679427
(2-cyano-6-methylphenyl) trifluoromethanesulfonate
CID 19771838
4-(2-cyano-6-methylphenoxy)benzamide
CID 107107475
2-(4-amino-3-methylphenoxy)-3-methylbenzonitrile
CID 107111192
(3-cyano-2-methylphenyl) ethaneperoxoate
CID 87802063
2-(2,2-difluoroethoxy)-3-methylbenzonitrile
CID 107107597
tritio 2-cyano-6-methylbenzoate
CID 88949376
2-(2-fluorophenoxy)-3-methylbenzonitrile
CID 107107441
4-(2-cyano-6-methylphenyl)butanamide
CID 173253243
3-(2-cyano-6-methylphenyl)prop-2-enamide
CID 169481801
2-methylbenzonitrile
CID 162098401
methyl 2-(3-cyano-2-methoxyphenyl)acetate
CID 134658149

Frequently Asked Questions

What is the IUPAC name of (2-cyano-6-methylphenoxy) hydrogen carbonate?
The IUPAC name of (2-cyano-6-methylphenoxy) hydrogen carbonate (CID 134267215) is (2-cyano-6-methylphenoxy) hydrogen carbonate.
What is the SMILES notation for (2-cyano-6-methylphenoxy) hydrogen carbonate?
The canonical SMILES for (2-cyano-6-methylphenoxy) hydrogen carbonate is Cc1cccc(C#N)c1OOC(=O)O.
What is the InChIKey of (2-cyano-6-methylphenoxy) hydrogen carbonate?
The InChIKey is SDMXNSQBDRWMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c1-6-3-2-4-7(5-10)8(6)13-14-9(11)12/h2-4H,1H3,(H,11,12).
What are the key properties of (2-cyano-6-methylphenoxy) hydrogen carbonate?
(2-cyano-6-methylphenoxy) hydrogen carbonate has a molecular weight of 193.16 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-6-methylphenoxy) hydrogen carbonate is sourced from PubChem (CID 134267215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).