ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate

C10H11ClN4O2 — CID 135007288

IUPACethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate
SMILESCCOC(=O)C(/N=C(\Cl)N(C)C)=C(C#N)C#N
InChIInChI=1S/C10H11ClN4O2/c1-4-17-9(16)8(7(5-12)6-13)14-10(11)15(2)3/h4H2,1-3H3/b14-10+
InChIKeySUKWXCYRRTVSBD-GXDHUFHOSA-N
MW254.68 g/mol
LogP1.01
Rot. Bonds3

About ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate

ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate (PubChem CID 135007288) has the molecular formula C10H11ClN4O2 and a molecular weight of 254.68 g/mol. Its IUPAC name is ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate
PubChem CID135007288
Molecular FormulaC10H11ClN4O2
Molecular Weight254.68 g/mol
Exact Mass254.06
IUPAC Nameethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate
SMILESCCOC(=O)C(/N=C(\Cl)N(C)C)=C(C#N)C#N
InChIInChI=1S/C10H11ClN4O2/c1-4-17-9(16)8(7(5-12)6-13)14-10(11)15(2)3/h4H2,1-3H3/b14-10+
InChIKeySUKWXCYRRTVSBD-GXDHUFHOSA-N
XLogP1.01
TPSA89.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.68
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

ethyl 3,3-dicyano-2-hydroxyprop-2-enoate
CID 11859031
ethyl 2-chloro-2-oxoacetate;hydrate
CID 174430956
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CID 73357406
(Z)-3-ethoxy-2-propanoylpent-2-enenitrile
CID 14983647
ethyl (E)-2-cyano-3-(dimethylaminomethylideneamino)prop-2-enoate
CID 5285263
ethyl 3,3-dicyano-2-(methylamino)prop-2-enoate
CID 12531499
ethyl (E)-2-cyano-3-methylpent-2-enoate
CID 3034577
ethyl 2-(chloromethylidene)-4,4-dicyano-3-methylbut-3-enoate
CID 76566029
ethyl (E)-3-chloro-2-[[chloro-(methylideneamino)methylidene]amino]but-2-enoate
CID 130410440
ethyl (E)-3-chloro-3-[[(Z)-1,1-dichlorohex-3-enyl]-methylamino]-2-(methylideneamino)prop-2-enoate
CID 134182986
carbonocyanidic acid;ethyl cyanoformate
CID 157482819
ethyl 3,3-dicyano-2-cyclopropylprop-2-enoate
CID 118561717

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate?
The IUPAC name of ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate (CID 135007288) is ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate.
What is the SMILES notation for ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate?
The canonical SMILES for ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate is CCOC(=O)C(/N=C(\Cl)N(C)C)=C(C#N)C#N.
What is the InChIKey of ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate?
The InChIKey is SUKWXCYRRTVSBD-GXDHUFHOSA-N. The full InChI is InChI=1S/C10H11ClN4O2/c1-4-17-9(16)8(7(5-12)6-13)14-10(11)15(2)3/h4H2,1-3H3/b14-10+.
What are the key properties of ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate?
ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate has a molecular weight of 254.68 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[chloro(dimethylamino)methylidene]amino]-3,3-dicyanoprop-2-enoate is sourced from PubChem (CID 135007288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).