carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

C15H13N3O5 — CID 88690561

IUPACcarbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
SMILESCc1cc(-c2cccc([N+](=O)[O-])c2)c(C(=O)OC(N)=O)c(C)n1
InChIInChI=1S/C15H13N3O5/c1-8-6-12(10-4-3-5-11(7-10)18(21)22)13(9(2)17-8)14(19)23-15(16)20/h3-7H,1-2H3,(H2,16,20)
InChIKeyIWYVNWGXRUATDD-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.51
Rot. Bonds3

About carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate

carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (PubChem CID 88690561) has the molecular formula C15H13N3O5 and a molecular weight of 315.29 g/mol. Its IUPAC name is carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namecarbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
PubChem CID88690561
Molecular FormulaC15H13N3O5
Molecular Weight315.29 g/mol
Exact Mass315.09
IUPAC Namecarbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate
SMILESCc1cc(-c2cccc([N+](=O)[O-])c2)c(C(=O)OC(N)=O)c(C)n1
InChIInChI=1S/C15H13N3O5/c1-8-6-12(10-4-3-5-11(7-10)18(21)22)13(9(2)17-8)14(19)23-15(16)20/h3-7H,1-2H3,(H2,16,20)
InChIKeyIWYVNWGXRUATDD-UHFFFAOYSA-N
XLogP2.51
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-4-(3-nitrophenyl)-6-phenylpyridine-3-carboxylate
CID 10248079
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2,4,6-trimethyl-3-(3-nitrophenyl)pyridine
CID 141175511
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
2-methoxy-4-methyl-6-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 21077787
bis(2-propoxyethyl) 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylate
CID 14686765
ethyl 5-methyl-3-(3-nitrophenyl)-1H-pyrazole-4-carboxylate
CID 101440422
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 4-methyl-2-(3-nitrophenyl)-1,3-thiazole-5-carboxylate
CID 47061933
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
ethyl 4-ethyl-2-(3-nitrophenyl)-1,3-oxazole-5-carboxylate
CID 104842760

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The IUPAC name of carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate (CID 88690561) is carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate.
What is the SMILES notation for carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The canonical SMILES for carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is Cc1cc(-c2cccc([N+](=O)[O-])c2)c(C(=O)OC(N)=O)c(C)n1.
What is the InChIKey of carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
The InChIKey is IWYVNWGXRUATDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O5/c1-8-6-12(10-4-3-5-11(7-10)18(21)22)13(9(2)17-8)14(19)23-15(16)20/h3-7H,1-2H3,(H2,16,20).
What are the key properties of carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate?
carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate has a molecular weight of 315.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2,6-dimethyl-4-(3-nitrophenyl)pyridine-3-carboxylate is sourced from PubChem (CID 88690561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).