2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one

C11H17ClN2O — CID 131002516

IUPAC2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C11H17ClN2O/c1-8(12)11(15)14-6-5-9-3-4-10(7-14)13(9)2/h9-10H,1,3-7H2,2H3
InChIKeyRICXEGURKPWEQO-UHFFFAOYSA-N
MW228.72 g/mol
LogP1.43
Rot. Bonds1

About 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one

2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one (PubChem CID 131002516) has the molecular formula C11H17ClN2O and a molecular weight of 228.72 g/mol. Its IUPAC name is 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one
PubChem CID131002516
Molecular FormulaC11H17ClN2O
Molecular Weight228.72 g/mol
Exact Mass228.10
IUPAC Name2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one
SMILESC=C(Cl)C(=O)N1CCC2CCC(C1)N2C
InChIInChI=1S/C11H17ClN2O/c1-8(12)11(15)14-6-5-9-3-4-10(7-14)13(9)2/h9-10H,1,3-7H2,2H3
InChIKeyRICXEGURKPWEQO-UHFFFAOYSA-N
XLogP1.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 79116776
1-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]prop-2-en-1-one
CID 124671083
N,N,9-trimethyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667112
N-[1-(2-chloroprop-2-enoyl)pyrrolidin-3-yl]acetamide
CID 130826306
(2R)-2-amino-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79170601
[(1S)-2,2-dichlorocyclopropyl]-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 129422315
3-chloro-2-methyl-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 79174324
2-(azetidin-3-ylidene)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 116678343
propan-2-yl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 116656597
9-methyl-N-propan-2-yl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 115667395
(4-methylcyclohexyl)-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]methanone
CID 95933340
tert-butyl 9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxylate
CID 18545171

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one?
The IUPAC name of 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one (CID 131002516) is 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one.
What is the SMILES notation for 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one?
The canonical SMILES for 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one is C=C(Cl)C(=O)N1CCC2CCC(C1)N2C.
What is the InChIKey of 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one?
The InChIKey is RICXEGURKPWEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN2O/c1-8(12)11(15)14-6-5-9-3-4-10(7-14)13(9)2/h9-10H,1,3-7H2,2H3.
What are the key properties of 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one?
2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one has a molecular weight of 228.72 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)prop-2-en-1-one is sourced from PubChem (CID 131002516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).