methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate

C16H15ClN4O4 — CID 133460264

IUPACmethyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2ncc([N+](=O)[O-])cc2Cl)nc1C1CC1
InChIInChI=1S/C16H15ClN4O4/c1-25-16(22)12-5-4-10(20-14(12)9-2-3-9)7-18-15-13(17)6-11(8-19-15)21(23)24/h4-6,8-9H,2-3,7H2,1H3,(H,18,19)
InChIKeyWLPWQIXIWPQHEY-UHFFFAOYSA-N
MW362.77 g/mol
LogP3.31
Rot. Bonds6

About methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate

methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate (PubChem CID 133460264) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
PubChem CID133460264
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Namemethyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2ncc([N+](=O)[O-])cc2Cl)nc1C1CC1
InChIInChI=1S/C16H15ClN4O4/c1-25-16(22)12-5-4-10(20-14(12)9-2-3-9)7-18-15-13(17)6-11(8-19-15)21(23)24/h4-6,8-9H,2-3,7H2,1H3,(H,18,19)
InChIKeyWLPWQIXIWPQHEY-UHFFFAOYSA-N
XLogP3.31
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate
CID 133460163
methyl 2-cyclopropyl-6-[[(6-ethylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]pyridine-3-carboxylate
CID 133460299
methyl 6-[[(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460208
methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460205
methyl 2-cyclopropyl-6-[[(8-methylquinazolin-4-yl)amino]methyl]pyridine-3-carboxylate
CID 133460115
methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460213
methyl 2-cyclopropyl-4-nitrobenzoate
CID 71252214
methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460298
methyl 2-cyclopropyl-6-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]pyridine-3-carboxylate
CID 133460116
2-cyclopropyl-6-[[(2-methyl-4-nitrophenyl)sulfonylamino]methyl]pyridine-3-carboxylic acid
CID 138044020
1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326381

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate (CID 133460264) is methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate is COC(=O)c1ccc(CNc2ncc([N+](=O)[O-])cc2Cl)nc1C1CC1.
What is the InChIKey of methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
The InChIKey is WLPWQIXIWPQHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4/c1-25-16(22)12-5-4-10(20-14(12)9-2-3-9)7-18-15-13(17)6-11(8-19-15)21(23)24/h4-6,8-9H,2-3,7H2,1H3,(H,18,19).
What are the key properties of methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate?
methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate has a molecular weight of 362.77 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 133460264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).