ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate

C12H13ClN4O2 — CID 6511667

IUPACethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)NCc1ccc(Cl)nc1
InChIInChI=1S/C12H13ClN4O2/c1-2-19-12(18)9(5-14)11(15)17-7-8-3-4-10(13)16-6-8/h3-4,6,17H,2,7,15H2,1H3/b11-9+
InChIKeyBIRQKWQABOHMQE-PKNBQFBNSA-N
MW280.72 g/mol
LogP1.08
Rot. Bonds5

About ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate

ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate (PubChem CID 6511667) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate
PubChem CID6511667
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Nameethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C(\N)NCc1ccc(Cl)nc1
InChIInChI=1S/C12H13ClN4O2/c1-2-19-12(18)9(5-14)11(15)17-7-8-3-4-10(13)16-6-8/h3-4,6,17H,2,7,15H2,1H3/b11-9+
InChIKeyBIRQKWQABOHMQE-PKNBQFBNSA-N
XLogP1.08
TPSA101.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl 3-[(6-chloro-3-pyridinyl)methylamino]-2-cyano-3-ethylsulfanylprop-2-enoate
CID 3678074
2-[[(6-chloro-3-pyridinyl)methylamino]-(ethylamino)methylidene]propanedinitrile
CID 1275941
ethyl 2-[1-[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
CID 3471874
ethanol;ethyl 2-[1,3-bis[(6-chloro-3-pyridinyl)methyl]imidazolidin-2-ylidene]-2-cyanoacetate
CID 139069540
ethyl 3-amino-2-cyano-3-(3,4-dichloroanilino)prop-2-enoate
CID 70585868
2-ethoxyethyl (Z)-2-cyano-3-[(6-fluoro-3-pyridinyl)methylamino]-4-methylpent-2-enoate
CID 11279085
2-amino-N-[(6-chloro-3-pyridinyl)methyl]-3-methylbutanamide
CID 77144550
1-[(6-chloro-3-pyridinyl)methyl]-2-nitroguanidine
CID 137137661
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
ethyl (E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-methylsulfanylprop-2-enoate
CID 131736126
ethyl 2-(6-chloro-3-pyridinyl)prop-2-enoate
CID 19082033
2-ethoxyethyl (Z)-3-[(4-chlorophenyl)methylamino]-2-cyanopent-2-enoate
CID 3037460

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate (CID 6511667) is ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C(\N)NCc1ccc(Cl)nc1.
What is the InChIKey of ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate?
The InChIKey is BIRQKWQABOHMQE-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-2-19-12(18)9(5-14)11(15)17-7-8-3-4-10(13)16-6-8/h3-4,6,17H,2,7,15H2,1H3/b11-9+.
What are the key properties of ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate?
ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate has a molecular weight of 280.72 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-3-[(6-chloro-3-pyridinyl)methylamino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 6511667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).