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

C15H12BrN3O5 — CID 23735991

IUPACethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C15H12BrN3O5/c1-2-24-15(21)13-5-3-4-12(17-13)14(20)18-11-7-6-9(19(22)23)8-10(11)16/h3-8H,2H2,1H3,(H,18,20)
InChIKeyAQKDVTLFDCIXRQ-UHFFFAOYSA-N
MW394.18 g/mol
LogP3.18
Rot. Bonds5

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

ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate (PubChem CID 23735991) has the molecular formula C15H12BrN3O5 and a molecular weight of 394.18 g/mol. Its IUPAC name is ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate
PubChem CID23735991
Molecular FormulaC15H12BrN3O5
Molecular Weight394.18 g/mol
Exact Mass393.00
IUPAC Nameethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)n1
InChIInChI=1S/C15H12BrN3O5/c1-2-24-15(21)13-5-3-4-12(17-13)14(20)18-11-7-6-9(19(22)23)8-10(11)16/h3-8H,2H2,1H3,(H,18,20)
InChIKeyAQKDVTLFDCIXRQ-UHFFFAOYSA-N
XLogP3.18
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 53.18
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
ethyl 6-[(3-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 3334727
ethyl 6-[(4-methyl-2-nitrophenyl)carbamoyl]pyridine-2-carboxylate
CID 5154245
methyl 6-[(2-bromo-4-methylphenyl)carbamoyl]pyridine-2-carboxylate
CID 3240614
6-bromo-N-(2-methyl-5-nitrophenyl)pyridine-2-carboxamide
CID 103874163
6-amino-N-(2-bromo-4-nitrophenyl)pyridazine-3-carboxamide
CID 107810243
4-(aminomethyl)-N-(2-bromo-4-nitrophenyl)benzamide
CID 43710479
6-[(2,4-dinitrophenyl)carbamoyl]pyridine-2-carboxylic acid
CID 102437083
N-(2-bromo-4-nitrophenyl)-5-hydrazinylpyridine-2-carboxamide
CID 107810328
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
2-bromo-N-(2-bromo-4-nitrophenyl)-5-methylbenzamide
CID 81109764
6-chloro-N-(2-chloro-4-nitrophenyl)pyridine-2-carboxamide
CID 62234009

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate (CID 23735991) is ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate is CCOC(=O)c1cccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Br)n1.
What is the InChIKey of ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
The InChIKey is AQKDVTLFDCIXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O5/c1-2-24-15(21)13-5-3-4-12(17-13)14(20)18-11-7-6-9(19(22)23)8-10(11)16/h3-8H,2H2,1H3,(H,18,20).
What are the key properties of ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate?
ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate has a molecular weight of 394.18 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2-bromo-4-nitrophenyl)carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 23735991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).