methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate

C17H16ClN3O4 — CID 133460127

IUPACmethyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])nc1C1CC1
InChIInChI=1S/C17H16ClN3O4/c1-25-17(22)13-6-5-12(20-16(13)10-2-3-10)9-19-14-7-4-11(18)8-15(14)21(23)24/h4-8,10,19H,2-3,9H2,1H3
InChIKeyZTDPHPPJUVBHTP-UHFFFAOYSA-N
MW361.79 g/mol
LogP3.92
Rot. Bonds6

About methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate

methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate (PubChem CID 133460127) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate
PubChem CID133460127
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Namemethyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])nc1C1CC1
InChIInChI=1S/C17H16ClN3O4/c1-25-17(22)13-6-5-12(20-16(13)10-2-3-10)9-19-14-7-4-11(18)8-15(14)21(23)24/h4-8,10,19H,2-3,9H2,1H3
InChIKeyZTDPHPPJUVBHTP-UHFFFAOYSA-N
XLogP3.92
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.92
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-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460264
methyl 2-cyclopropyl-6-[(2-methyl-6-nitroanilino)methyl]pyridine-3-carboxylate
CID 133460163
methyl 6-[[(3-cyano-2,6-dimethyl-4-pyridinyl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460213
methyl 6-[(2-cyano-3-fluoroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460298
methyl 6-[[(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460208
methyl 2-cyclopropyl-6-[[(6-fluoro-2-methylquinolin-4-yl)amino]methyl]pyridine-3-carboxylate
CID 133460116
methyl 6-[[[3-cyano-6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-2-cyclopropylpyridine-3-carboxylate
CID 133460205
4-chloro-N-(2-methoxyethyl)-2-nitroaniline
CID 28542742
4-chloro-N-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-nitroaniline
CID 60631945
methyl 5-chloro-2-[(5-nitrofuran-2-yl)methylamino]benzoate
CID 43779971
methyl 2-cyclopropyl-6-[[(8-methylquinazolin-4-yl)amino]methyl]pyridine-3-carboxylate
CID 133460115
methyl 4-chloro-2-[(5-chloro-2-hydroxy-3-nitrophenyl)sulfamoyl]benzoate
CID 155598000

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate?
The IUPAC name of methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate (CID 133460127) is methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate?
The canonical SMILES for methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate is COC(=O)c1ccc(CNc2ccc(Cl)cc2[N+](=O)[O-])nc1C1CC1.
What is the InChIKey of methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate?
The InChIKey is ZTDPHPPJUVBHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-25-17(22)13-6-5-12(20-16(13)10-2-3-10)9-19-14-7-4-11(18)8-15(14)21(23)24/h4-8,10,19H,2-3,9H2,1H3.
What are the key properties of methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate?
methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate has a molecular weight of 361.79 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-chloro-2-nitroanilino)methyl]-2-cyclopropylpyridine-3-carboxylate is sourced from PubChem (CID 133460127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).