(2-cyano-6-propan-2-ylphenyl) methyl carbonate

C12H13NO3 — CID 134168255

IUPAC(2-cyano-6-propan-2-ylphenyl) methyl carbonate
SMILESCOC(=O)Oc1c(C#N)cccc1C(C)C
InChIInChI=1S/C12H13NO3/c1-8(2)10-6-4-5-9(7-13)11(10)16-12(14)15-3/h4-6,8H,1-3H3
InChIKeyUMQVXDZVOODTDP-UHFFFAOYSA-N
MW219.24 g/mol
LogP2.83
Rot. Bonds2

About (2-cyano-6-propan-2-ylphenyl) methyl carbonate

(2-cyano-6-propan-2-ylphenyl) methyl carbonate (PubChem CID 134168255) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (2-cyano-6-propan-2-ylphenyl) methyl carbonate.

Molecular Properties

Compound Name(2-cyano-6-propan-2-ylphenyl) methyl carbonate
PubChem CID134168255
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(2-cyano-6-propan-2-ylphenyl) methyl carbonate
SMILESCOC(=O)Oc1c(C#N)cccc1C(C)C
InChIInChI=1S/C12H13NO3/c1-8(2)10-6-4-5-9(7-13)11(10)16-12(14)15-3/h4-6,8H,1-3H3
InChIKeyUMQVXDZVOODTDP-UHFFFAOYSA-N
XLogP2.83
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-cyano-6-propan-2-ylphenyl) hypoiodite
CID 154930427
2-cyano-6-propan-2-ylbenzoic acid
CID 131220096
methyl 3-cyano-2-propan-2-yloxybenzoate
CID 134655755
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
ethane;bis(2-propan-2-ylbenzonitrile)
CID 67297775
methyl (2S)-2-amino-2-(2-cyanophenyl)acetate
CID 130692626
2-bromo-3-propan-2-ylbenzonitrile
CID 131568645
2-ethoxybenzene-1,3-dicarbonitrile
CID 23083446
methyl N-(2-butan-2-yl-6-cyanophenyl)carbamate
CID 146507319
(2-cyano-6-methylphenyl) acetate
CID 91679427
methyl 2-(2-cyanophenoxy)propanoate
CID 21465360
methyl 2-(3-cyano-2-methoxyphenyl)acetate
CID 134658149

Frequently Asked Questions

What is the IUPAC name of (2-cyano-6-propan-2-ylphenyl) methyl carbonate?
The IUPAC name of (2-cyano-6-propan-2-ylphenyl) methyl carbonate (CID 134168255) is (2-cyano-6-propan-2-ylphenyl) methyl carbonate.
What is the SMILES notation for (2-cyano-6-propan-2-ylphenyl) methyl carbonate?
The canonical SMILES for (2-cyano-6-propan-2-ylphenyl) methyl carbonate is COC(=O)Oc1c(C#N)cccc1C(C)C.
What is the InChIKey of (2-cyano-6-propan-2-ylphenyl) methyl carbonate?
The InChIKey is UMQVXDZVOODTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(2)10-6-4-5-9(7-13)11(10)16-12(14)15-3/h4-6,8H,1-3H3.
What are the key properties of (2-cyano-6-propan-2-ylphenyl) methyl carbonate?
(2-cyano-6-propan-2-ylphenyl) methyl carbonate has a molecular weight of 219.24 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-6-propan-2-ylphenyl) methyl carbonate is sourced from PubChem (CID 134168255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).