1-(5-isocyanato-2-methoxyphenyl)adamantane

C18H21NO2 — CID 169355819

IUPAC1-(5-isocyanato-2-methoxyphenyl)adamantane
SMILESCOc1ccc(N=C=O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO2/c1-21-17-3-2-15(19-11-20)7-16(17)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-10H2,1H3
InChIKeyUNDAVEQVXWMXFW-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.13
Rot. Bonds3

About 1-(5-isocyanato-2-methoxyphenyl)adamantane

1-(5-isocyanato-2-methoxyphenyl)adamantane (PubChem CID 169355819) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-(5-isocyanato-2-methoxyphenyl)adamantane.

Molecular Properties

Compound Name1-(5-isocyanato-2-methoxyphenyl)adamantane
PubChem CID169355819
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name1-(5-isocyanato-2-methoxyphenyl)adamantane
SMILESCOc1ccc(N=C=O)cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H21NO2/c1-21-17-3-2-15(19-11-20)7-16(17)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-10H2,1H3
InChIKeyUNDAVEQVXWMXFW-UHFFFAOYSA-N
XLogP4.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-[5-(bromomethyl)-2-methoxyphenyl]adamantane
CID 19068276
1-(2-methoxy-5-nitrophenyl)adamantane
CID 5305343
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
methyl 4-[[3-(1-adamantyl)-4-methoxyphenyl]methylideneamino]benzoate
CID 67591566
5-(1-adamantyl)-4-methoxy-2-methylbenzaldehyde
CID 88525555
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
2-cyclohexyl-4-isocyanato-1-methoxybenzene
CID 83918542
4-[3-[3-(1-adamantyl)-4-methoxyphenyl]-3-oxoprop-1-ynyl]benzoic acid
CID 10112471
CID 66755533
CID 66755533
(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
CID 19805174
1-[2-methoxy-5-(6-propan-2-ylnaphthalen-2-yl)phenyl]adamantane
CID 170407580
[1-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl] formate
CID 151887617

Frequently Asked Questions

What is the IUPAC name of 1-(5-isocyanato-2-methoxyphenyl)adamantane?
The IUPAC name of 1-(5-isocyanato-2-methoxyphenyl)adamantane (CID 169355819) is 1-(5-isocyanato-2-methoxyphenyl)adamantane.
What is the SMILES notation for 1-(5-isocyanato-2-methoxyphenyl)adamantane?
The canonical SMILES for 1-(5-isocyanato-2-methoxyphenyl)adamantane is COc1ccc(N=C=O)cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(5-isocyanato-2-methoxyphenyl)adamantane?
The InChIKey is UNDAVEQVXWMXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-21-17-3-2-15(19-11-20)7-16(17)18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14H,4-6,8-10H2,1H3.
What are the key properties of 1-(5-isocyanato-2-methoxyphenyl)adamantane?
1-(5-isocyanato-2-methoxyphenyl)adamantane has a molecular weight of 283.37 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isocyanato-2-methoxyphenyl)adamantane is sourced from PubChem (CID 169355819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).