methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate

C14H13N3O5 — CID 171495729

IUPACmethyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(OC)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O5/c1-21-12-8-7-11(17(19)20)13(16-12)15-10-5-3-9(4-6-10)14(18)22-2/h3-8H,1-2H3,(H,15,16)
InChIKeyQZOPKLWGICPNSR-UHFFFAOYSA-N
MW303.27 g/mol
LogP2.53
Rot. Bonds5

About methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate

methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate (PubChem CID 171495729) has the molecular formula C14H13N3O5 and a molecular weight of 303.27 g/mol. Its IUPAC name is methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate
PubChem CID171495729
Molecular FormulaC14H13N3O5
Molecular Weight303.27 g/mol
Exact Mass303.09
IUPAC Namemethyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate
SMILESCOC(=O)c1ccc(Nc2nc(OC)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13N3O5/c1-21-12-8-7-11(17(19)20)13(16-12)15-10-5-3-9(4-6-10)14(18)22-2/h3-8H,1-2H3,(H,15,16)
InChIKeyQZOPKLWGICPNSR-UHFFFAOYSA-N
XLogP2.53
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.27
LogP ≤ 52.53
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

4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoic acid
CID 115321182
methyl 4-[[6-(dimethylamino)-3-nitro-2-pyridinyl]amino]benzoate
CID 171599354
ethane;methyl 4-[(3-nitro-6-phenyl-2-pyridinyl)amino]benzoate
CID 171069091
1-[4-[(6-methyl-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366441
1-[4-[(6-chloro-3-nitro-2-pyridinyl)amino]phenyl]ethanone
CID 118366553
2-[(6-methoxy-3-nitro-2-pyridinyl)amino]propanamide
CID 115321439
4-[(6-chloro-3-nitro-2-pyridinyl)amino]benzoic acid
CID 70689067
3-[(6-methoxy-3-nitro-2-pyridinyl)amino]-2-methylbutanoic acid
CID 70978458
N-[2-[(6-methoxy-3-nitro-2-pyridinyl)amino]ethyl]acetamide
CID 22141713
6-[(6-methoxy-3-nitro-2-pyridinyl)amino]hexanoic acid
CID 115321178
N,N'-bis(6-methoxy-3-nitro-2-pyridinyl)heptane-1,7-diamine
CID 110172492
methyl 4-(4-acetyl-2-nitroanilino)benzoate
CID 100567092

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate?
The IUPAC name of methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate (CID 171495729) is methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate.
What is the SMILES notation for methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate?
The canonical SMILES for methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate is COC(=O)c1ccc(Nc2nc(OC)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate?
The InChIKey is QZOPKLWGICPNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5/c1-21-12-8-7-11(17(19)20)13(16-12)15-10-5-3-9(4-6-10)14(18)22-2/h3-8H,1-2H3,(H,15,16).
What are the key properties of methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate?
methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate has a molecular weight of 303.27 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]benzoate is sourced from PubChem (CID 171495729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).