1-chloropyrrolidine-2-carbonyl chloride

C5H7Cl2NO — CID 174531062

IUPAC1-chloropyrrolidine-2-carbonyl chloride
SMILESO=C(Cl)C1CCCN1Cl
InChIInChI=1S/C5H7Cl2NO/c6-5(9)4-2-1-3-8(4)7/h4H,1-3H2
InChIKeyILRQBYRHRGIRDZ-UHFFFAOYSA-N
MW168.02 g/mol
LogP1.37
Rot. Bonds1

About 1-chloropyrrolidine-2-carbonyl chloride

1-chloropyrrolidine-2-carbonyl chloride (PubChem CID 174531062) has the molecular formula C5H7Cl2NO and a molecular weight of 168.02 g/mol. Its IUPAC name is 1-chloropyrrolidine-2-carbonyl chloride.

Molecular Properties

Compound Name1-chloropyrrolidine-2-carbonyl chloride
PubChem CID174531062
Molecular FormulaC5H7Cl2NO
Molecular Weight168.02 g/mol
Exact Mass166.99
IUPAC Name1-chloropyrrolidine-2-carbonyl chloride
SMILESO=C(Cl)C1CCCN1Cl
InChIInChI=1S/C5H7Cl2NO/c6-5(9)4-2-1-3-8(4)7/h4H,1-3H2
InChIKeyILRQBYRHRGIRDZ-UHFFFAOYSA-N
XLogP1.37
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.02
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-chloropyrrolidine-2-carboxylic acid
CID 25009763
1-methylazepane-2-carbonyl chloride
CID 88548044
(2S)-1-(2,2,3,3,3-pentafluoropropanoyl)pyrrolidine-2-carbonyl chloride
CID 54033998
1-(oxomethyl)pyrrolidine-2-carboxamide
CID 154541895
2-carbonochloridoylazetidine-1-carboxylic acid
CID 152639531
(2S)-1-iodopyrrolidine-2-carboxamide
CID 90471398
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857
(2S)-1-deuteriooxypyrrolidine-2-carboxamide
CID 140857244
1-methylpyrrolidine-2-carboxamide;hydrochloride
CID 66716063
(3S)-3-(trifluoromethyl)piperidine-1-carbonyl chloride
CID 165491183
(2R,4S)-1-[(2S)-2-carboxypyrrolidin-1-yl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 174738513

Frequently Asked Questions

What is the IUPAC name of 1-chloropyrrolidine-2-carbonyl chloride?
The IUPAC name of 1-chloropyrrolidine-2-carbonyl chloride (CID 174531062) is 1-chloropyrrolidine-2-carbonyl chloride.
What is the SMILES notation for 1-chloropyrrolidine-2-carbonyl chloride?
The canonical SMILES for 1-chloropyrrolidine-2-carbonyl chloride is O=C(Cl)C1CCCN1Cl.
What is the InChIKey of 1-chloropyrrolidine-2-carbonyl chloride?
The InChIKey is ILRQBYRHRGIRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7Cl2NO/c6-5(9)4-2-1-3-8(4)7/h4H,1-3H2.
What are the key properties of 1-chloropyrrolidine-2-carbonyl chloride?
1-chloropyrrolidine-2-carbonyl chloride has a molecular weight of 168.02 g/mol, XLogP of 1.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloropyrrolidine-2-carbonyl chloride is sourced from PubChem (CID 174531062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).