[2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate

C14H11BrN2O3 — CID 9413271

IUPAC[2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1)Nc1cccc(Br)c1
InChIInChI=1S/C14H11BrN2O3/c15-11-4-1-5-12(7-11)17-13(18)9-20-14(19)10-3-2-6-16-8-10/h1-8H,9H2,(H,17,18)
InChIKeyDBQDKLXGECQOPV-UHFFFAOYSA-N
MW335.16 g/mol
LogP2.64
Rot. Bonds4

About [2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate

[2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate (PubChem CID 9413271) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate
PubChem CID9413271
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1)Nc1cccc(Br)c1
InChIInChI=1S/C14H11BrN2O3/c15-11-4-1-5-12(7-11)17-13(18)9-20-14(19)10-3-2-6-16-8-10/h1-8H,9H2,(H,17,18)
InChIKeyDBQDKLXGECQOPV-UHFFFAOYSA-N
XLogP2.64
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628239
N-[2-(3-bromoanilino)-2-oxoethyl]pyridine-3-carboxamide
CID 110705521
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413832
[2-(4-methoxycarbonylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 1088627
[2-(3-bromoanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 2714936
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602
[2-(3-bromoanilino)-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 2467619
[2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7666010
[2-oxo-2-(3-phenoxyanilino)ethyl] 5-bromopyridine-3-carboxylate
CID 16523043
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-(3-bromoanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2502037
[2-(4-ethoxyanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 649387

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate (CID 9413271) is [2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate is O=C(COC(=O)c1cccnc1)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate?
The InChIKey is DBQDKLXGECQOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-11-4-1-5-12(7-11)17-13(18)9-20-14(19)10-3-2-6-16-8-10/h1-8H,9H2,(H,17,18).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate?
[2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate has a molecular weight of 335.16 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] pyridine-3-carboxylate is sourced from PubChem (CID 9413271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).