2-(2-chloroanilino)adamantane-2-carbonitrile

C17H19ClN2 — CID 62780643

IUPAC2-(2-chloroanilino)adamantane-2-carbonitrile
SMILESN#CC1(Nc2ccccc2Cl)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H19ClN2/c18-15-3-1-2-4-16(15)20-17(10-19)13-6-11-5-12(8-13)9-14(17)7-11/h1-4,11-14,20H,5-9H2
InChIKeyBWSVNYYUTNXMJQ-UHFFFAOYSA-N
MW286.81 g/mol
LogP4.47
Rot. Bonds2

About 2-(2-chloroanilino)adamantane-2-carbonitrile

2-(2-chloroanilino)adamantane-2-carbonitrile (PubChem CID 62780643) has the molecular formula C17H19ClN2 and a molecular weight of 286.81 g/mol. Its IUPAC name is 2-(2-chloroanilino)adamantane-2-carbonitrile.

Molecular Properties

Compound Name2-(2-chloroanilino)adamantane-2-carbonitrile
PubChem CID62780643
Molecular FormulaC17H19ClN2
Molecular Weight286.81 g/mol
Exact Mass286.12
IUPAC Name2-(2-chloroanilino)adamantane-2-carbonitrile
SMILESN#CC1(Nc2ccccc2Cl)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H19ClN2/c18-15-3-1-2-4-16(15)20-17(10-19)13-6-11-5-12(8-13)9-14(17)7-11/h1-4,11-14,20H,5-9H2
InChIKeyBWSVNYYUTNXMJQ-UHFFFAOYSA-N
XLogP4.47
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.81
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)adamantane-2-carbonitrile?
The IUPAC name of 2-(2-chloroanilino)adamantane-2-carbonitrile (CID 62780643) is 2-(2-chloroanilino)adamantane-2-carbonitrile.
What is the SMILES notation for 2-(2-chloroanilino)adamantane-2-carbonitrile?
The canonical SMILES for 2-(2-chloroanilino)adamantane-2-carbonitrile is N#CC1(Nc2ccccc2Cl)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-(2-chloroanilino)adamantane-2-carbonitrile?
The InChIKey is BWSVNYYUTNXMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2/c18-15-3-1-2-4-16(15)20-17(10-19)13-6-11-5-12(8-13)9-14(17)7-11/h1-4,11-14,20H,5-9H2.
What are the key properties of 2-(2-chloroanilino)adamantane-2-carbonitrile?
2-(2-chloroanilino)adamantane-2-carbonitrile has a molecular weight of 286.81 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)adamantane-2-carbonitrile is sourced from PubChem (CID 62780643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).