ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate

C17H19N3O4 — CID 59822652

IUPACethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)c([N+](=O)[O-])c1NC(C)C
InChIInChI=1S/C17H19N3O4/c1-4-24-17(21)13-10-18-14(12-8-6-5-7-9-12)16(20(22)23)15(13)19-11(2)3/h5-11H,4H2,1-3H3,(H,18,19)
InChIKeyACRKEWSGELEZKW-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.65
Rot. Bonds6

About ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate

ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate (PubChem CID 59822652) has the molecular formula C17H19N3O4 and a molecular weight of 329.36 g/mol. Its IUPAC name is ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate
PubChem CID59822652
Molecular FormulaC17H19N3O4
Molecular Weight329.36 g/mol
Exact Mass329.14
IUPAC Nameethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccccc2)c([N+](=O)[O-])c1NC(C)C
InChIInChI=1S/C17H19N3O4/c1-4-24-17(21)13-10-18-14(12-8-6-5-7-9-12)16(20(22)23)15(13)19-11(2)3/h5-11H,4H2,1-3H3,(H,18,19)
InChIKeyACRKEWSGELEZKW-UHFFFAOYSA-N
XLogP3.65
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.65
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

ethyl 6-nitro-4-(propan-2-ylamino)quinoline-3-carboxylate
CID 3783543
ethyl 6-chloro-5-nitro-4-[[(2S)-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]pyridine-3-carboxylate
CID 166454364
ethyl 2-methyl-4-phenylpyrimidine-5-carboxylate
CID 14639215
ethyl 5-methyl-2-phenylpyridine-3-carboxylate
CID 11849906
2-[(4-ethoxycarbonyl-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 122062655
5-ethoxycarbonyl-3-hydroxy-2-phenylpyridine-4-carboxylic acid;hydrochloride
CID 131710706
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 4-[(5-nitro-4,6-diphenylpyrimidin-2-yl)amino]benzoate
CID 12025852
ethyl 5-(difluoromethyl)-6-iodo-4-nitropyridine-3-carboxylate
CID 133101571
4-ethoxycarbonyl-5-methoxy-6-phenylpyridine-3-carboxylate
CID 21441541
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
ethyl 4-[[(1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-6-chloro-5-nitropyridine-3-carboxylate
CID 88972415

Frequently Asked Questions

What is the IUPAC name of ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate (CID 59822652) is ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate is CCOC(=O)c1cnc(-c2ccccc2)c([N+](=O)[O-])c1NC(C)C.
What is the InChIKey of ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate?
The InChIKey is ACRKEWSGELEZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4/c1-4-24-17(21)13-10-18-14(12-8-6-5-7-9-12)16(20(22)23)15(13)19-11(2)3/h5-11H,4H2,1-3H3,(H,18,19).
What are the key properties of ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate?
ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate has a molecular weight of 329.36 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-nitro-6-phenyl-4-(propan-2-ylamino)pyridine-3-carboxylate is sourced from PubChem (CID 59822652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).