2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide

C9H12ClNO3 — CID 88735319

IUPAC2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide
SMILESC=C(Cl)C(=O)N(CC1CO1)CC1CO1
InChIInChI=1S/C9H12ClNO3/c1-6(10)9(12)11(2-7-4-13-7)3-8-5-14-8/h7-8H,1-5H2
InChIKeyFLUHPKQITFOOBC-UHFFFAOYSA-N
MW217.65 g/mol
LogP0.37
Rot. Bonds5

About 2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide

2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide (PubChem CID 88735319) has the molecular formula C9H12ClNO3 and a molecular weight of 217.65 g/mol. Its IUPAC name is 2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide
PubChem CID88735319
Molecular FormulaC9H12ClNO3
Molecular Weight217.65 g/mol
Exact Mass217.05
IUPAC Name2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide
SMILESC=C(Cl)C(=O)N(CC1CO1)CC1CO1
InChIInChI=1S/C9H12ClNO3/c1-6(10)9(12)11(2-7-4-13-7)3-8-5-14-8/h7-8H,1-5H2
InChIKeyFLUHPKQITFOOBC-UHFFFAOYSA-N
XLogP0.37
TPSA45.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.65
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,1,3,3-tetrakis(oxiran-2-ylmethyl)urea
CID 21422545
2-(oxiran-2-ylmethoxy)-N,N-bis(oxiran-2-ylmethyl)but-2-enamide
CID 173429156
1-ethyl-1-(oxiran-2-ylmethyl)urea
CID 141285145
N-ethyl-2-methyl-N-(oxiran-2-ylmethyl)but-2-enamide
CID 173404632
oxiran-2-ylmethoxy carbonochloridate
CID 87599534
4-methyl-N-(2-methylprop-2-enyl)-N-(oxiran-2-ylmethyl)benzamide
CID 88653564
bis(oxiran-2-ylmethyl) carbonate;carbonyl dichloride
CID 155286842
2-[bis(oxiran-2-ylmethyl)amino]acetic acid
CID 19695060
methyl(oxiran-2-ylmethyl)carbamic acid
CID 87093362
N,N-bis(oxiran-2-ylmethyl)-3-phenylprop-2-enamide
CID 154477095
N,N-bis(oxiran-2-ylmethyl)-2-phenylacetamide
CID 88735024
N,N-dimethyl-1-(oxiran-2-yl)methanamine;2-methylidenebutanedioic acid
CID 18955534

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide?
The IUPAC name of 2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide (CID 88735319) is 2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for 2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide?
The canonical SMILES for 2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide is C=C(Cl)C(=O)N(CC1CO1)CC1CO1.
What is the InChIKey of 2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide?
The InChIKey is FLUHPKQITFOOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO3/c1-6(10)9(12)11(2-7-4-13-7)3-8-5-14-8/h7-8H,1-5H2.
What are the key properties of 2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide?
2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide has a molecular weight of 217.65 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(oxiran-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 88735319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).