N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide

C16H13ClN4O2 — CID 91666678

IUPACN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide
SMILESN#CC1(C(=O)/N=c2\ccccn2Cc2ccc(Cl)nc2)COC1
InChIInChI=1S/C16H13ClN4O2/c17-13-5-4-12(7-19-13)8-21-6-2-1-3-14(21)20-15(22)16(9-18)10-23-11-16/h1-7H,8,10-11H2/b20-14+
InChIKeyYCLXEQXLSLUQBU-XSFVSMFZSA-N
MW328.76 g/mol
LogP1.55
Rot. Bonds3

About N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide

N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide (PubChem CID 91666678) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide
PubChem CID91666678
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC NameN-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide
SMILESN#CC1(C(=O)/N=c2\ccccn2Cc2ccc(Cl)nc2)COC1
InChIInChI=1S/C16H13ClN4O2/c17-13-5-4-12(7-19-13)8-21-6-2-1-3-14(21)20-15(22)16(9-18)10-23-11-16/h1-7H,8,10-11H2/b20-14+
InChIKeyYCLXEQXLSLUQBU-XSFVSMFZSA-N
XLogP1.55
TPSA80.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Flupyrimin
CID 14127920
2-[(6-chloro-3-pyridinyl)methyl-methylamino]-2-cyanoimino-N,N-dimethylacetamide
CID 10912901
(6-Chloro-3-pyridinyl)methyl-(1-methyl-6-oxo-2,3-dihydropyrazin-5-yl)cyanamide
CID 76330710
2-chloro-N-[1-((6-chloropyridin-3-yl)methyl)pyridin-2(1H)-ylidene]-2,2-difluoroacetamide
CID 86686932
N-[1-((6-chloropyridin-3-yl)methyl)pyridin-2(1H)-ylidene]-2,2,3,3,3-pentafluoropropanamide
CID 89613198
N-[1-((6-chloropyridin-3-yl)methyl)pyridin-2(1H)-ylidene]-2,2-difluoroacetamide
CID 89613470
N-[1-((6-chloropyridin-3-yl)methyl)pyrimidin-2(1H)-ylidene]-2,2,2-trifluoroacetamide
CID 89778716
2,2,2-trifluoroethyl N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]carbamate
CID 89778935
2,2,2-trifluoroethyl (NE)-N-[1-[(6-chloropyridin-3-yl)methyl]pyridin-2-ylidene]carbamate
CID 117661085
N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroprop-2-enamide
CID 117972927
(1E)-2-[[1-[(6-chloro-3-pyridinyl)methyl]-4-(trifluoromethyl)-2-pyridinylidene]amino]-N-methoxy-2-oxoethanimidoyl cyanide
CID 122608213
N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-2-fluoroacetamide
CID 126693461

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide?
The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide (CID 91666678) is N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide.
What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide?
The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide is N#CC1(C(=O)/N=c2\ccccn2Cc2ccc(Cl)nc2)COC1.
What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide?
The InChIKey is YCLXEQXLSLUQBU-XSFVSMFZSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c17-13-5-4-12(7-19-13)8-21-6-2-1-3-14(21)20-15(22)16(9-18)10-23-11-16/h1-7H,8,10-11H2/b20-14+.
What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide?
N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide has a molecular weight of 328.76 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(6-chloro-3-pyridinyl)methyl]-2-pyridinylidene]-3-cyanooxetane-3-carboxamide is sourced from PubChem (CID 91666678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).