ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate

C12H14ClN3O3 — CID 144586178

IUPACethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate
SMILES[H]/N=C/C(C(=O)OCC)=C(\Nc1cccc(Cl)n1)OC
InChIInChI=1S/C12H14ClN3O3/c1-3-19-12(17)8(7-14)11(18-2)16-10-6-4-5-9(13)15-10/h4-7,14H,3H2,1-2H3,(H,15,16)/b11-8-,14-7+
InChIKeyQETQGKXFNDTVSO-CWCLOCQZSA-N
MW283.72 g/mol
LogP2.22
Rot. Bonds6

About ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate

ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate (PubChem CID 144586178) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate
PubChem CID144586178
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Nameethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate
SMILES[H]/N=C/C(C(=O)OCC)=C(\Nc1cccc(Cl)n1)OC
InChIInChI=1S/C12H14ClN3O3/c1-3-19-12(17)8(7-14)11(18-2)16-10-6-4-5-9(13)15-10/h4-7,14H,3H2,1-2H3,(H,15,16)/b11-8-,14-7+
InChIKeyQETQGKXFNDTVSO-CWCLOCQZSA-N
XLogP2.22
TPSA84.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate (CID 144586178) is ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate is [H]/N=C/C(C(=O)OCC)=C(\Nc1cccc(Cl)n1)OC.
What is the InChIKey of ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate?
The InChIKey is QETQGKXFNDTVSO-CWCLOCQZSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-3-19-12(17)8(7-14)11(18-2)16-10-6-4-5-9(13)15-10/h4-7,14H,3H2,1-2H3,(H,15,16)/b11-8-,14-7+.
What are the key properties of ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate?
ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate has a molecular weight of 283.72 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(6-chloro-2-pyridinyl)amino]-2-methanimidoyl-3-methoxyprop-2-enoate is sourced from PubChem (CID 144586178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).