dimethyl 3-(chloromethylamino)pent-2-enedioate

C8H12ClNO4 — CID 173367879

IUPACdimethyl 3-(chloromethylamino)pent-2-enedioate
SMILESCOC(=O)C=C(CC(=O)OC)NCCl
InChIInChI=1S/C8H12ClNO4/c1-13-7(11)3-6(10-5-9)4-8(12)14-2/h3,10H,4-5H2,1-2H3
InChIKeyALNQFXOJDMVPOE-UHFFFAOYSA-N
MW221.64 g/mol
LogP0.39
Rot. Bonds5

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

dimethyl 3-(chloromethylamino)pent-2-enedioate (PubChem CID 173367879) has the molecular formula C8H12ClNO4 and a molecular weight of 221.64 g/mol. Its IUPAC name is dimethyl 3-(chloromethylamino)pent-2-enedioate.

Molecular Properties

Compound Namedimethyl 3-(chloromethylamino)pent-2-enedioate
PubChem CID173367879
Molecular FormulaC8H12ClNO4
Molecular Weight221.64 g/mol
Exact Mass221.05
IUPAC Namedimethyl 3-(chloromethylamino)pent-2-enedioate
SMILESCOC(=O)C=C(CC(=O)OC)NCCl
InChIInChI=1S/C8H12ClNO4/c1-13-7(11)3-6(10-5-9)4-8(12)14-2/h3,10H,4-5H2,1-2H3
InChIKeyALNQFXOJDMVPOE-UHFFFAOYSA-N
XLogP0.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.64
LogP ≤ 50.39
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(2-chloroethylamino)pent-2-enedioate
CID 74015709
dimethyl (Z)-3-(4-methoxyanilino)pent-2-enedioate
CID 5381085
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
CID 87726616
CID 87726616
methyl (E)-3-[(2-chloroacetyl)amino]but-2-enoate
CID 19166642
methyl (E)-3-(ethylamino)but-2-enoate
CID 22895227
1-chloro-2-methylpropane;dimethyl propanedioate
CID 174722202
methyl (Z)-3-methylpent-2-enoate
CID 12524083
methyl 4-chloro(111C)butanoate
CID 11579134
methyl (Z)-4-chloro-3-trimethylsilyloxybut-2-enoate
CID 86747713
methyl (Z)-3-acetamidohex-2-enoate
CID 12859667
[(Z)-2-hydroxy-4-methoxy-4-oxobut-2-enyl]-dimethylsulfanium
CID 177456693

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(chloromethylamino)pent-2-enedioate?
The IUPAC name of dimethyl 3-(chloromethylamino)pent-2-enedioate (CID 173367879) is dimethyl 3-(chloromethylamino)pent-2-enedioate.
What is the SMILES notation for dimethyl 3-(chloromethylamino)pent-2-enedioate?
The canonical SMILES for dimethyl 3-(chloromethylamino)pent-2-enedioate is COC(=O)C=C(CC(=O)OC)NCCl.
What is the InChIKey of dimethyl 3-(chloromethylamino)pent-2-enedioate?
The InChIKey is ALNQFXOJDMVPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO4/c1-13-7(11)3-6(10-5-9)4-8(12)14-2/h3,10H,4-5H2,1-2H3.
What are the key properties of dimethyl 3-(chloromethylamino)pent-2-enedioate?
dimethyl 3-(chloromethylamino)pent-2-enedioate has a molecular weight of 221.64 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(chloromethylamino)pent-2-enedioate is sourced from PubChem (CID 173367879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).