5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide

C22H31Cl2N3 — CID 159004561

IUPAC5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide
SMILESN#CC1C2CC3CC1CC(Cl)(C3)C2.[H]/N=C(\N)C1C2CC3CC1CC(Cl)(C3)C2
InChIInChI=1S/C11H17ClN2.C11H14ClN/c12-11-3-6-1-7(4-11)9(10(13)14)8(2-6)5-11;12-11-3-7-1-8(4-11)10(6-13)9(2-7)5-11/h6-9H,1-5H2,(H3,13,14);7-10H,1-5H2
InChIKeyJRTJFAMBRVQKMF-UHFFFAOYSA-N
MW408.42 g/mol
LogP5.30
Rot. Bonds1

About 5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide

5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide (PubChem CID 159004561) has the molecular formula C22H31Cl2N3 and a molecular weight of 408.42 g/mol. Its IUPAC name is 5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide.

Molecular Properties

Compound Name5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide
PubChem CID159004561
Molecular FormulaC22H31Cl2N3
Molecular Weight408.42 g/mol
Exact Mass407.19
IUPAC Name5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide
SMILESN#CC1C2CC3CC1CC(Cl)(C3)C2.[H]/N=C(\N)C1C2CC3CC1CC(Cl)(C3)C2
InChIInChI=1S/C11H17ClN2.C11H14ClN/c12-11-3-6-1-7(4-11)9(10(13)14)8(2-6)5-11;12-11-3-7-1-8(4-11)10(6-13)9(2-7)5-11/h6-9H,1-5H2,(H3,13,14);7-10H,1-5H2
InChIKeyJRTJFAMBRVQKMF-UHFFFAOYSA-N
XLogP5.30
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.42
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

5-chloroadamantan-2-ol
CID 12660028
5-methyladamantane-2-carbonitrile
CID 58192708
1-chloro-5-methyltricyclo[4.3.1.13,8]undecan-4-ol
CID 58192702
(2'S,3S,3'R,5R)-1-chlorospiro[adamantane-4,4'-oxetane]-2',3'-dicarbonitrile
CID 14223762
(1S,3R)-5-(oxan-2-yloxy)adamantane-2-carbonitrile
CID 175717671
thiane-4-carboximidamide
CID 83677490
acetic acid;1-chloroadamantane
CID 175013443
1,1-bis(1-adamantyl)guanidine
CID 18783168
(NE)-N-(1-chloro-5-hydroxyimino-4-tricyclo[4.3.1.13,8]undecanylidene)hydroxylamine
CID 172972696
(3R,5R)-1-azatricyclo[3.3.1.13,7]decane-4-carbonitrile
CID 129382347
4,4-difluorocyclohexane-1-carboximidamide
CID 83854458
3,3,5,5-tetramethylcyclohexane-1-carboximidamide
CID 69183914

Frequently Asked Questions

What is the IUPAC name of 5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide?
The IUPAC name of 5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide (CID 159004561) is 5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide.
What is the SMILES notation for 5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide?
The canonical SMILES for 5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide is N#CC1C2CC3CC1CC(Cl)(C3)C2.[H]/N=C(\N)C1C2CC3CC1CC(Cl)(C3)C2.
What is the InChIKey of 5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide?
The InChIKey is JRTJFAMBRVQKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2.C11H14ClN/c12-11-3-6-1-7(4-11)9(10(13)14)8(2-6)5-11;12-11-3-7-1-8(4-11)10(6-13)9(2-7)5-11/h6-9H,1-5H2,(H3,13,14);7-10H,1-5H2.
What are the key properties of 5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide?
5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide has a molecular weight of 408.42 g/mol, XLogP of 5.30, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloroadamantane-2-carbonitrile;5-chloroadamantane-2-carboximidamide is sourced from PubChem (CID 159004561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).