ethyl 3,3-diamino-2,3-dichloropropanoate

C5H10Cl2N2O2 — CID 56975064

IUPACethyl 3,3-diamino-2,3-dichloropropanoate
SMILESCCOC(=O)C(Cl)C(N)(N)Cl
InChIInChI=1S/C5H10Cl2N2O2/c1-2-11-4(10)3(6)5(7,8)9/h3H,2,8-9H2,1H3
InChIKeyDNNQVNKARHULON-UHFFFAOYSA-N
MW201.05 g/mol
LogP-0.03
Rot. Bonds3

About ethyl 3,3-diamino-2,3-dichloropropanoate

ethyl 3,3-diamino-2,3-dichloropropanoate (PubChem CID 56975064) has the molecular formula C5H10Cl2N2O2 and a molecular weight of 201.05 g/mol. Its IUPAC name is ethyl 3,3-diamino-2,3-dichloropropanoate.

Molecular Properties

Compound Nameethyl 3,3-diamino-2,3-dichloropropanoate
PubChem CID56975064
Molecular FormulaC5H10Cl2N2O2
Molecular Weight201.05 g/mol
Exact Mass200.01
IUPAC Nameethyl 3,3-diamino-2,3-dichloropropanoate
SMILESCCOC(=O)C(Cl)C(N)(N)Cl
InChIInChI=1S/C5H10Cl2N2O2/c1-2-11-4(10)3(6)5(7,8)9/h3H,2,8-9H2,1H3
InChIKeyDNNQVNKARHULON-UHFFFAOYSA-N
XLogP-0.03
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.05
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 13402517
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chloroform;ethyl acetate
CID 173213410
chloroform;ethyl acetate
CID 22063688
chloroform;ethyl acetate
CID 173321498
diethyl 2-(3-chloropentyl)propanedioate
CID 139991355
benzene;chloroform;ethyl acetate;tetrachloromethane
CID 161411340
ethyl 2-bromo-4,4,4-trichlorobutanoate
CID 573135
diethyl 2-(2,2-dichloroacetyl)propanedioate
CID 170782101
diethyl (2S)-2-chlorobutanedioate
CID 45116938
diethyl 2-chloro-2-[(2-chloro-1,3-diethoxy-1,3-dioxopropan-2-yl)disulfanyl]propanedioate
CID 10837297
2-chloro-3-ethoxy-3-oxopropan-1-olate
CID 58236158

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-diamino-2,3-dichloropropanoate?
The IUPAC name of ethyl 3,3-diamino-2,3-dichloropropanoate (CID 56975064) is ethyl 3,3-diamino-2,3-dichloropropanoate.
What is the SMILES notation for ethyl 3,3-diamino-2,3-dichloropropanoate?
The canonical SMILES for ethyl 3,3-diamino-2,3-dichloropropanoate is CCOC(=O)C(Cl)C(N)(N)Cl.
What is the InChIKey of ethyl 3,3-diamino-2,3-dichloropropanoate?
The InChIKey is DNNQVNKARHULON-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10Cl2N2O2/c1-2-11-4(10)3(6)5(7,8)9/h3H,2,8-9H2,1H3.
What are the key properties of ethyl 3,3-diamino-2,3-dichloropropanoate?
ethyl 3,3-diamino-2,3-dichloropropanoate has a molecular weight of 201.05 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-diamino-2,3-dichloropropanoate is sourced from PubChem (CID 56975064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).