methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate

C16H14ClN3O4 — CID 87341303

IUPACmethyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate
SMILESC=Cc1c(NCc2ccccc2[N+](=O)[O-])cc(Cl)nc1C(=O)OC
InChIInChI=1S/C16H14ClN3O4/c1-3-11-12(8-14(17)19-15(11)16(21)24-2)18-9-10-6-4-5-7-13(10)20(22)23/h3-8H,1,9H2,2H3,(H,18,19)
InChIKeyAELPIBVWZDJMEU-UHFFFAOYSA-N
MW347.76 g/mol
LogP3.68
Rot. Bonds6

About methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate

methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate (PubChem CID 87341303) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate
PubChem CID87341303
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC Namemethyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate
SMILESC=Cc1c(NCc2ccccc2[N+](=O)[O-])cc(Cl)nc1C(=O)OC
InChIInChI=1S/C16H14ClN3O4/c1-3-11-12(8-14(17)19-15(11)16(21)24-2)18-9-10-6-4-5-7-13(10)20(22)23/h3-8H,1,9H2,2H3,(H,18,19)
InChIKeyAELPIBVWZDJMEU-UHFFFAOYSA-N
XLogP3.68
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-chloro-4-[(2,6-dichlorophenyl)methylamino]-3-ethenylpyridine-2-carboxylate
CID 87340428
methyl 2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-ethenyl-6-[(2-nitrophenyl)methylamino]pyrimidine-4-carboxylate
CID 67496186
methyl 3-bromo-6-chloro-4-[(2-chlorophenyl)methylamino]pyridine-2-carboxylate
CID 87341700
methyl 3-bromo-6-chloro-4-[(2-methoxyphenyl)methylamino]pyridine-2-carboxylate
CID 87342361
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
5-chloro-N-[(2-nitrophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 106194623
2,5-dichloro-4-methyl-N-[(2-nitrophenyl)methyl]aniline
CID 104725978
N,N-dimethyl-2-[2-[(2-nitrophenyl)methylamino]phenyl]acetamide
CID 71981770
methyl 6-chloro-3-nitropyridine-2-carboxylate
CID 122129855
4-fluoro-5-methoxy-2-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 133374248
N-[4-methyl-2-[(2-nitrophenyl)methylamino]phenyl]acetamide
CID 71981762
2,5-difluoro-N-[(2-nitrophenyl)methyl]aniline
CID 28574528

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate?
The IUPAC name of methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate (CID 87341303) is methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate is C=Cc1c(NCc2ccccc2[N+](=O)[O-])cc(Cl)nc1C(=O)OC.
What is the InChIKey of methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate?
The InChIKey is AELPIBVWZDJMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-3-11-12(8-14(17)19-15(11)16(21)24-2)18-9-10-6-4-5-7-13(10)20(22)23/h3-8H,1,9H2,2H3,(H,18,19).
What are the key properties of methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate?
methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate has a molecular weight of 347.76 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-3-ethenyl-4-[(2-nitrophenyl)methylamino]pyridine-2-carboxylate is sourced from PubChem (CID 87341303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).