ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate

C16H15N3O5 — CID 5154245

IUPACethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H15N3O5/c1-3-24-16(21)13-6-4-5-12(17-13)15(20)18-11-8-7-10(2)9-14(11)19(22)23/h4-9H,3H2,1-2H3,(H,18,20)
InChIKeyLTTKVRSPNXSRBY-UHFFFAOYSA-N
MW329.31 g/mol
LogP2.73
Rot. Bonds5

About ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate

ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate (PubChem CID 5154245) has the molecular formula C16H15N3O5 and a molecular weight of 329.31 g/mol. Its IUPAC name is ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate
PubChem CID5154245
Molecular FormulaC16H15N3O5
Molecular Weight329.31 g/mol
Exact Mass329.10
IUPAC Nameethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H15N3O5/c1-3-24-16(21)13-6-4-5-12(17-13)15(20)18-11-8-7-10(2)9-14(11)19(22)23/h4-9H,3H2,1-2H3,(H,18,20)
InChIKeyLTTKVRSPNXSRBY-UHFFFAOYSA-N
XLogP2.73
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 52.73
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-methylphenyl)carbamoyl]pyridine-2-carboxylate
CID 5169363
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 23735991
ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 3334727
2-N,6-N-bis(4-methoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 3620305
ethyl N-(4-methyl-2-nitrophenyl)carbamate;4-methyl-2-nitroaniline
CID 87985494
6-[(2,4-dinitrophenyl)carbamoyl]pyridine-2-carboxylic acid
CID 102437083
methyl 6-[(2-bromo-4-methylphenyl)carbamoyl]pyridine-2-carboxylate
CID 3240614
6-bromo-N-(4-methoxy-2-nitrophenyl)pyridine-2-carboxamide
CID 103889560
ethyl 4-acetamido-3-nitrobenzoate
CID 2826598
2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
CID 4227551
3-hydroxy-N-(4-methyl-2-nitrophenyl)naphthalene-2-carboxamide
CID 598391

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate (CID 5154245) is ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])n1.
What is the InChIKey of ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
The InChIKey is LTTKVRSPNXSRBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O5/c1-3-24-16(21)13-6-4-5-12(17-13)15(20)18-11-8-7-10(2)9-14(11)19(22)23/h4-9H,3H2,1-2H3,(H,18,20).
What are the key properties of ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate has a molecular weight of 329.31 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 5154245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).