1-chloro-2-diazoadamantane

C10H13ClN2 — CID 18689384

IUPAC1-chloro-2-diazoadamantane
SMILES[N-]=[N+]=C1C2CC3CC(C2)CC1(Cl)C3
InChIInChI=1S/C10H13ClN2/c11-10-4-6-1-7(5-10)3-8(2-6)9(10)13-12/h6-8H,1-5H2
InChIKeyVNKHNEUCALQIDO-UHFFFAOYSA-N
MW196.68 g/mol
LogP2.47
Rot. Bonds

About 1-chloro-2-diazoadamantane

1-chloro-2-diazoadamantane (PubChem CID 18689384) has the molecular formula C10H13ClN2 and a molecular weight of 196.68 g/mol. Its IUPAC name is 1-chloro-2-diazoadamantane.

Molecular Properties

Compound Name1-chloro-2-diazoadamantane
PubChem CID18689384
Molecular FormulaC10H13ClN2
Molecular Weight196.68 g/mol
Exact Mass196.08
IUPAC Name1-chloro-2-diazoadamantane
SMILES[N-]=[N+]=C1C2CC3CC(C2)CC1(Cl)C3
InChIInChI=1S/C10H13ClN2/c11-10-4-6-1-7(5-10)3-8(2-6)9(10)13-12/h6-8H,1-5H2
InChIKeyVNKHNEUCALQIDO-UHFFFAOYSA-N
XLogP2.47
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.68
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 1-chloro-2-diazoadamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diazoadamantane
CID 560893
2,4-Bis(diazo)adamantane
CID 560898
2,6-Bis(diazo)adamantane
CID 562320
N-(5-chloro-2-adamantylidene)hydroxylamine
CID 23008984
N-[(1R,3S)-5-chloro-2-adamantylidene]hydroxylamine
CID 55278265
(1R,3S)-5-chloro-N-[[(1R,3S)-5-chloro-2-adamantylidene]amino]adamantan-2-imine
CID 60144174

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-diazoadamantane?
The IUPAC name of 1-chloro-2-diazoadamantane (CID 18689384) is 1-chloro-2-diazoadamantane.
What is the SMILES notation for 1-chloro-2-diazoadamantane?
The canonical SMILES for 1-chloro-2-diazoadamantane is [N-]=[N+]=C1C2CC3CC(C2)CC1(Cl)C3.
What is the InChIKey of 1-chloro-2-diazoadamantane?
The InChIKey is VNKHNEUCALQIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2/c11-10-4-6-1-7(5-10)3-8(2-6)9(10)13-12/h6-8H,1-5H2.
What are the key properties of 1-chloro-2-diazoadamantane?
1-chloro-2-diazoadamantane has a molecular weight of 196.68 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-diazoadamantane is sourced from PubChem (CID 18689384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).