(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride

C10H17Cl2NO2 — CID 19426705

IUPAC(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride
SMILESCN1C2CCCC1CC(OC(=O)Cl)C2.Cl
InChIInChI=1S/C10H16ClNO2.ClH/c1-12-7-3-2-4-8(12)6-9(5-7)14-10(11)13;/h7-9H,2-6H2,1H3;1H
InChIKeyNWKGHUYHXFUKPE-UHFFFAOYSA-N
MW254.16 g/mol
LogP2.80
Rot. Bonds1

About (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride (PubChem CID 19426705) has the molecular formula C10H17Cl2NO2 and a molecular weight of 254.16 g/mol. Its IUPAC name is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride.

Molecular Properties

Compound Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride
PubChem CID19426705
Molecular FormulaC10H17Cl2NO2
Molecular Weight254.16 g/mol
Exact Mass253.06
IUPAC Name(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride
SMILESCN1C2CCCC1CC(OC(=O)Cl)C2.Cl
InChIInChI=1S/C10H16ClNO2.ClH/c1-12-7-3-2-4-8(12)6-9(5-7)14-10(11)13;/h7-9H,2-6H2,1H3;1H
InChIKeyNWKGHUYHXFUKPE-UHFFFAOYSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) 2-chloro-2,2-diphenylacetate;hydrochloride
CID 24834803
(8-ethyl-8-azabicyclo[3.2.1]octan-3-yl) carbonochloridate
CID 14762754
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2,2-dimethylpropanoate
CID 78092709
(5R)-6-methyl-6-azabicyclo[3.1.1]heptane
CID 176941052
bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) decanedioate
CID 22615900
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 4-chlorobenzoate;hydrochloride
CID 2861856
methyl 9-methyl-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 171936317
(4-carbonochloridoyloxycyclohexyl) carbonochloridate
CID 19931074
cyclooctyl carbonochloridate;ethane
CID 144532416
[(1R,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 10733247
cyclopropyl-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171939010
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (2S)-2-methylbutanoate
CID 131637782

Frequently Asked Questions

What is the IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride?
The IUPAC name of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride (CID 19426705) is (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride.
What is the SMILES notation for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride?
The canonical SMILES for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride is CN1C2CCCC1CC(OC(=O)Cl)C2.Cl.
What is the InChIKey of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride?
The InChIKey is NWKGHUYHXFUKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO2.ClH/c1-12-7-3-2-4-8(12)6-9(5-7)14-10(11)13;/h7-9H,2-6H2,1H3;1H.
What are the key properties of (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride?
(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride has a molecular weight of 254.16 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-9-azabicyclo[3.3.1]nonan-3-yl) carbonochloridate;hydrochloride is sourced from PubChem (CID 19426705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).