dimethyl 3-(2-chloroethylamino)pent-2-enedioate

C9H14ClNO4 — CID 74015709

IUPACdimethyl 3-(2-chloroethylamino)pent-2-enedioate
SMILESCOC(=O)C=C(CC(=O)OC)NCCCl
InChIInChI=1S/C9H14ClNO4/c1-14-8(12)5-7(11-4-3-10)6-9(13)15-2/h5,11H,3-4,6H2,1-2H3
InChIKeyXTJHMNIHFZWZIJ-UHFFFAOYSA-N
MW235.67 g/mol
LogP0.43
Rot. Bonds6

About dimethyl 3-(2-chloroethylamino)pent-2-enedioate

dimethyl 3-(2-chloroethylamino)pent-2-enedioate (PubChem CID 74015709) has the molecular formula C9H14ClNO4 and a molecular weight of 235.67 g/mol. Its IUPAC name is dimethyl 3-(2-chloroethylamino)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 3-(2-chloroethylamino)pent-2-enedioate
PubChem CID74015709
Molecular FormulaC9H14ClNO4
Molecular Weight235.67 g/mol
Exact Mass235.06
IUPAC Namedimethyl 3-(2-chloroethylamino)pent-2-enedioate
SMILESCOC(=O)C=C(CC(=O)OC)NCCCl
InChIInChI=1S/C9H14ClNO4/c1-14-8(12)5-7(11-4-3-10)6-9(13)15-2/h5,11H,3-4,6H2,1-2H3
InChIKeyXTJHMNIHFZWZIJ-UHFFFAOYSA-N
XLogP0.43
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-(chloromethylamino)pent-2-enedioate
CID 173367879
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate
CID 5381085
methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate
CID 19166642
methyl (Z)-4-chloro-3-trimethylsilyloxybut-2-enoate
CID 86747713
dimethyl 3,4-dipropylhexa-2,4-dienedioate
CID 606910
methyl 2-[2-chloroethyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 139666753
methyl 3-[2-[3-[[3-[2-[bis(3-methoxy-3-oxopropyl)amino]ethylamino]-3-oxopropyl]-(2-chloroethyl)amino]propanoylamino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 134432785
CID 87726616
CID 87726616
ethane;3-methoxy-3-oxopropanoic acid
CID 91567189
methyl (E)-3-(ethylamino)but-2-enoate
CID 22895227
N-(2-chloroethyl)-2-methylpropanamide
CID 21034170

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(2-chloroethylamino)pent-2-enedioate?
The IUPAC name of dimethyl 3-(2-chloroethylamino)pent-2-enedioate (CID 74015709) is dimethyl 3-(2-chloroethylamino)pent-2-enedioate.
What is the SMILES notation for dimethyl 3-(2-chloroethylamino)pent-2-enedioate?
The canonical SMILES for dimethyl 3-(2-chloroethylamino)pent-2-enedioate is COC(=O)C=C(CC(=O)OC)NCCCl.
What is the InChIKey of dimethyl 3-(2-chloroethylamino)pent-2-enedioate?
The InChIKey is XTJHMNIHFZWZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClNO4/c1-14-8(12)5-7(11-4-3-10)6-9(13)15-2/h5,11H,3-4,6H2,1-2H3.
What are the key properties of dimethyl 3-(2-chloroethylamino)pent-2-enedioate?
dimethyl 3-(2-chloroethylamino)pent-2-enedioate has a molecular weight of 235.67 g/mol, XLogP of 0.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(2-chloroethylamino)pent-2-enedioate is sourced from PubChem (CID 74015709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).