2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide

C16H13ClIN3O2 — CID 4644187

IUPAC2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESC=CCOc1ccc(C=NNC(=O)c2cccnc2Cl)cc1I
InChIInChI=1S/C16H13ClIN3O2/c1-2-8-23-14-6-5-11(9-13(14)18)10-20-21-16(22)12-4-3-7-19-15(12)17/h2-7,9-10H,1,8H2,(H,21,22)
InChIKeyZARLIIXZPMFJRQ-UHFFFAOYSA-N
MW441.66 g/mol
LogP3.67
Rot. Bonds6

About 2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide

2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 4644187) has the molecular formula C16H13ClIN3O2 and a molecular weight of 441.66 g/mol. Its IUPAC name is 2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID4644187
Molecular FormulaC16H13ClIN3O2
Molecular Weight441.66 g/mol
Exact Mass440.97
IUPAC Name2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESC=CCOc1ccc(C=NNC(=O)c2cccnc2Cl)cc1I
InChIInChI=1S/C16H13ClIN3O2/c1-2-8-23-14-6-5-11(9-13(14)18)10-20-21-16(22)12-4-3-7-19-15(12)17/h2-7,9-10H,1,8H2,(H,21,22)
InChIKeyZARLIIXZPMFJRQ-UHFFFAOYSA-N
XLogP3.67
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.66
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[[3-iodo-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 3467795
N-[[4-[(4-bromophenyl)methoxy]-3-iodophenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3927384
2-chloro-N-[(4-hydroxy-3-iodophenyl)methylideneamino]pyridine-3-carboxamide
CID 4036296
methyl 2-[2-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 3445415
methyl 2-[4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-ethoxyphenoxy]acetate
CID 3513981
2-chloro-N-[[3,5-dichloro-4-[(4-iodophenyl)methoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 3515448
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 5022163
N-[(E)-(3-iodo-4-methoxyphenyl)methylideneamino]pyridine-2-carboxamide
CID 5335096
N-[[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3280407
2-chloro-N-[[4-(dimethylamino)phenyl]methylideneamino]pyridine-3-carboxamide
CID 4592443
2-chloro-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-3-carboxamide
CID 3992862
2-chloro-N-[[3-ethoxy-5-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]pyridine-3-carboxamide
CID 3943827

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 4644187) is 2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide is C=CCOc1ccc(C=NNC(=O)c2cccnc2Cl)cc1I.
What is the InChIKey of 2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is ZARLIIXZPMFJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClIN3O2/c1-2-8-23-14-6-5-11(9-13(14)18)10-20-21-16(22)12-4-3-7-19-15(12)17/h2-7,9-10H,1,8H2,(H,21,22).
What are the key properties of 2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide?
2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 441.66 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-iodo-4-prop-2-enoxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 4644187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).