(3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate

C17H20N2O2 — CID 66766618

IUPAC(3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3(C)CC(C#N)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C17H20N2O2/c1-12(2)13(20)21-17-6-14(3)4-15(8-17,10-18)7-16(5-14,9-17)11-19/h1,4-9H2,2-3H3
InChIKeyRMONFXXOYBVMKW-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.25
Rot. Bonds2

About (3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate

(3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate (PubChem CID 66766618) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate
PubChem CID66766618
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC12CC3(C)CC(C#N)(CC(C#N)(C3)C1)C2
InChIInChI=1S/C17H20N2O2/c1-12(2)13(20)21-17-6-14(3)4-15(8-17,10-18)7-16(5-14,9-17)11-19/h1,4-9H2,2-3H3
InChIKeyRMONFXXOYBVMKW-UHFFFAOYSA-N
XLogP3.25
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3-cyano-5-methyl-1-adamantyl) 2-methylprop-2-enoate
CID 66766721
[3-cyano-5-(methoxymethyl)-1-adamantyl] 2-methylprop-2-enoate
CID 66766692
(3-cyano-5-isocyano-1-adamantyl) 2-methylprop-2-enoate
CID 123586218
3-methoxycarbonyl-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylic acid
CID 141224107
(3-cyano-5-methyl-1-adamantyl)methyl 2-methylprop-2-enoate
CID 66766619
methyl (E)-3-(3-cyano-5,7-dimethyl-1-adamantyl)-2-methylprop-2-enoate
CID 140644648
methyl 3-(methoxymethyl)-5-methyl-7-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 66766601
3-[(3,5-dihydroxy-7-methyl-1-adamantyl)oxy]but-3-en-2-one
CID 141455412
[(3R,5S)-3,5-dihydroxy-1-adamantyl] 2-methylprop-2-enoate
CID 23583089
1-tricyclo[3.2.1.03,6]octanyl 2-methylprop-2-enoate
CID 139921218
[(5S,7R)-3-cyano-1-adamantyl] acetate
CID 721763
bis[2-(2-methylprop-2-enoyloxy)ethyl] 5,7-dimethyladamantane-1,3-dicarboxylate
CID 70192127

Frequently Asked Questions

What is the IUPAC name of (3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate (CID 66766618) is (3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC12CC3(C)CC(C#N)(CC(C#N)(C3)C1)C2.
What is the InChIKey of (3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate?
The InChIKey is RMONFXXOYBVMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12(2)13(20)21-17-6-14(3)4-15(8-17,10-18)7-16(5-14,9-17)11-19/h1,4-9H2,2-3H3.
What are the key properties of (3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate?
(3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate has a molecular weight of 284.36 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dicyano-7-methyl-1-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 66766618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).