methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate

C18H19N3O4 — CID 133460163

IUPACmethyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2c(C)cccc2[N+](=O)[O-])nc1C1CC1
InChIInChI=1S/C18H19N3O4/c1-11-4-3-5-15(21(23)24)16(11)19-10-13-8-9-14(18(22)25-2)17(20-13)12-6-7-12/h3-5,8-9,12,19H,6-7,10H2,1-2H3
InChIKeyVWXPERTXMVVEFO-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.57
Rot. Bonds6

About methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate

methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate (PubChem CID 133460163) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate
PubChem CID133460163
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Namemethyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2c(C)cccc2[N+](=O)[O-])nc1C1CC1
InChIInChI=1S/C18H19N3O4/c1-11-4-3-5-15(21(23)24)16(11)19-10-13-8-9-14(18(22)25-2)17(20-13)12-6-7-12/h3-5,8-9,12,19H,6-7,10H2,1-2H3
InChIKeyVWXPERTXMVVEFO-UHFFFAOYSA-N
XLogP3.57
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460127
methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460264
methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460205
methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460213
methyl 6-[[(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460208
methyl 6-[(cyclohexanecarbonylamino)methyl]-2-cyclopropylpyridine-3-carboxylate
CID 75475369
2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid
CID 138044020
methyl 2-cyclopropyl-6-[[[5-methyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]methyl]pyridine-3-carboxylate
CID 133460161
N-(2-cyclopropylethyl)-2-methyl-6-nitroaniline
CID 79033691
methyl 3-methyl-2-[(2-nitrophenyl)sulfonylamino]benzoate
CID 52700388
2-[(2-methyl-6-nitroanilino)methyl]cyclohexan-1-ol
CID 79003012
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate?
The IUPAC name of methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate (CID 133460163) is methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate is COC(=O)c1ccc(CNc2c(C)cccc2[N+](=O)[O-])nc1C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate?
The InChIKey is VWXPERTXMVVEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-11-4-3-5-15(21(23)24)16(11)19-10-13-8-9-14(18(22)25-2)17(20-13)12-6-7-12/h3-5,8-9,12,19H,6-7,10H2,1-2H3.
What are the key properties of methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate?
methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 133460163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).