methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate

C17H17N3O6 — CID 38537742

IUPACmethyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate
SMILESCCOc1ncccc1CNC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O6/c1-3-26-16-11(5-4-6-18-16)10-19-15(21)12-7-13(17(22)25-2)9-14(8-12)20(23)24/h4-9H,3,10H2,1-2H3,(H,19,21)
InChIKeyGEQITNBLYCTLDW-UHFFFAOYSA-N
MW359.34 g/mol
LogP2.11
Rot. Bonds7

About methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate

methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate (PubChem CID 38537742) has the molecular formula C17H17N3O6 and a molecular weight of 359.34 g/mol. Its IUPAC name is methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate
PubChem CID38537742
Molecular FormulaC17H17N3O6
Molecular Weight359.34 g/mol
Exact Mass359.11
IUPAC Namemethyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate
SMILESCCOc1ncccc1CNC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H17N3O6/c1-3-26-16-11(5-4-6-18-16)10-19-15(21)12-7-13(17(22)25-2)9-14(8-12)20(23)24/h4-9H,3,10H2,1-2H3,(H,19,21)
InChIKeyGEQITNBLYCTLDW-UHFFFAOYSA-N
XLogP2.11
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 52.11
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

3,4,5-triethoxy-N-[(2-ethoxy-3-pyridinyl)methyl]benzamide
CID 30832504
N-[(2-ethoxy-3-pyridinyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 38537886
methyl 3-[(4-methylphenyl)methylcarbamoyl]-5-nitrobenzoate
CID 1279660
ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
CID 143408545
3,5-dibromo-N-[(2-methoxy-3-pyridinyl)methyl]benzamide
CID 103907640
2-methyl-4-nitro-N-[(2-propoxy-3-pyridinyl)methyl]benzamide
CID 60616136
4-(acetamidomethyl)-N-[(2-ethoxy-3-pyridinyl)methyl]benzamide
CID 37487511
methyl 3-[[4-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate
CID 37426793
methyl 3-[[3-(imidazol-1-ylmethyl)phenyl]methylcarbamoyl]-5-nitrobenzoate
CID 36889124
methyl 3-(hexylcarbamoyl)-5-nitrobenzoate
CID 3522987
methyl 3-[[2-(4-propoxyphenoxy)-3-pyridinyl]methylcarbamoyl]benzoate
CID 55803950
N-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 35389866

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate?
The IUPAC name of methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate (CID 38537742) is methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate.
What is the SMILES notation for methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate?
The canonical SMILES for methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate is CCOc1ncccc1CNC(=O)c1cc(C(=O)OC)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate?
The InChIKey is GEQITNBLYCTLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O6/c1-3-26-16-11(5-4-6-18-16)10-19-15(21)12-7-13(17(22)25-2)9-14(8-12)20(23)24/h4-9H,3,10H2,1-2H3,(H,19,21).
What are the key properties of methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate?
methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate has a molecular weight of 359.34 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-ethoxy-3-pyridinyl)methylcarbamoyl]-5-nitrobenzoate is sourced from PubChem (CID 38537742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).