ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate

C21H21N3O4 — CID 171069091

IUPACethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate
SMILESCC.COC(=O)c1ccc(Nc2nc(-c3ccccc3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O4.C2H6/c1-26-19(23)14-7-9-15(10-8-14)20-18-17(22(24)25)12-11-16(21-18)13-5-3-2-4-6-13;1-2/h2-12H,1H3,(H,20,21);1-2H3
InChIKeyPOCDLQHHKZHHTC-UHFFFAOYSA-N
MW379.42 g/mol
LogP5.21
Rot. Bonds5

About ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate

ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate (PubChem CID 171069091) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate.

Molecular Properties

Compound Nameethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate
PubChem CID171069091
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Nameethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate
SMILESCC.COC(=O)c1ccc(Nc2nc(-c3ccccc3)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H15N3O4.C2H6/c1-26-19(23)14-7-9-15(10-8-14)20-18-17(22(24)25)12-11-16(21-18)13-5-3-2-4-6-13;1-2/h2-12H,1H3,(H,20,21);1-2H3
InChIKeyPOCDLQHHKZHHTC-UHFFFAOYSA-N
XLogP5.21
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.42
LogP ≤ 55.21
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 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate
CID 171495729
methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate
CID 171599354
methyl (2S)-2-[(3-nitro-6-phenyl-2-pyridinyl)amino]propanoate
CID 57171837
tert-butyl N-[1-[4-[(3-nitro-6-phenyl-2-pyridinyl)amino]phenyl]cyclobutyl]carbamate;ethane
CID 144934641
4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
CID 115321182
methyl 4-[(2-phenylquinazolin-4-yl)amino]benzoate
CID 1183964
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366441
6-chloro-N-(3-nitro-6-phenyl-2-pyridinyl)pyridine-3-carboxamide
CID 146525540
3-nitro-2-N,6-N-diphenylpyridine-2,6-diamine
CID 2783708
1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366553
methyl 4-[(2-methyl-6-phenylpyridine-3-carbonyl)amino]benzoate
CID 27873719

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate?
The IUPAC name of ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate (CID 171069091) is ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate.
What is the SMILES notation for ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate?
The canonical SMILES for ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate is CC.COC(=O)c1ccc(Nc2nc(-c3ccccc3)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate?
The InChIKey is POCDLQHHKZHHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4.C2H6/c1-26-19(23)14-7-9-15(10-8-14)20-18-17(22(24)25)12-11-16(21-18)13-5-3-2-4-6-13;1-2/h2-12H,1H3,(H,20,21);1-2H3.
What are the key properties of ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate?
ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate has a molecular weight of 379.42 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate is sourced from PubChem (CID 171069091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).