ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate

C15H13N3O5 — CID 3334727

IUPACethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H13N3O5/c1-2-23-15(20)13-8-4-7-12(17-13)14(19)16-10-5-3-6-11(9-10)18(21)22/h3-9H,2H2,1H3,(H,16,19)
InChIKeyRTRJJIMJJPUSJM-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.42
Rot. Bonds5

About ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate

ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate (PubChem CID 3334727) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
PubChem CID3334727
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Nameethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C15H13N3O5/c1-2-23-15(20)13-8-4-7-12(17-13)14(19)16-10-5-3-6-11(9-10)18(21)22/h3-9H,2H2,1H3,(H,16,19)
InChIKeyRTRJJIMJJPUSJM-UHFFFAOYSA-N
XLogP2.42
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.42
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-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 23735991
ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 5154245
ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
CID 51057146
ethyl 2-[(3-nitrophenyl)carbamoylamino]benzoate
CID 127563201
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
N-(3-nitrophenyl)pyrimidine-4-carboxamide
CID 140508331
4-(ethylamino)-N-(3-nitrophenyl)pyridine-2-carboxamide
CID 62166120
ethyl 6-(quinolin-3-ylcarbamoyl)pyridine-2-carboxylate
CID 4018923
ethyl 3-[(6-fluoropyridine-2-carbonyl)amino]benzoate
CID 115497035
propyl N-(3-nitrophenyl)carbamate
CID 522989
ethyl 2-chloro-4-[(2-chloro-4-nitrobenzoyl)amino]benzoate
CID 92671761
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate (CID 3334727) is ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(C(=O)Nc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
The InChIKey is RTRJJIMJJPUSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-2-23-15(20)13-8-4-7-12(17-13)14(19)16-10-5-3-6-11(9-10)18(21)22/h3-9H,2H2,1H3,(H,16,19).
What are the key properties of ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 3334727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).