[3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate

C15H13BrN2O3 — CID 68948518

IUPAC[3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(=O)Nc2cncc(Br)c2)c1
InChIInChI=1S/C15H13BrN2O3/c1-2-14(19)21-13-5-3-4-10(6-13)15(20)18-12-7-11(16)8-17-9-12/h3-9H,2H2,1H3,(H,18,20)
InChIKeyTVEUFOMXAQYUIX-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.41
Rot. Bonds4

About [3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate

[3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate (PubChem CID 68948518) has the molecular formula C15H13BrN2O3 and a molecular weight of 349.18 g/mol. Its IUPAC name is [3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate
PubChem CID68948518
Molecular FormulaC15H13BrN2O3
Molecular Weight349.18 g/mol
Exact Mass348.01
IUPAC Name[3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1cccc(C(=O)Nc2cncc(Br)c2)c1
InChIInChI=1S/C15H13BrN2O3/c1-2-14(19)21-13-5-3-4-10(6-13)15(20)18-12-7-11(16)8-17-9-12/h3-9H,2H2,1H3,(H,18,20)
InChIKeyTVEUFOMXAQYUIX-UHFFFAOYSA-N
XLogP3.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(5-bromo-3-pyridinyl)-3-methylbenzamide
CID 110869014
N-(5-bromo-3-pyridinyl)-3-sulfanylbenzamide
CID 114222934
[3-[(3,4-dichlorobenzoyl)amino]phenyl] propanoate
CID 17341925
5-bromo-N-(3-ethoxyphenyl)pyridine-3-carboxamide
CID 61061483
[4-(pyridin-3-ylcarbamoyl)phenyl] propanoate
CID 2995644
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
5-bromo-N-(4-ethoxyphenyl)pyridine-3-carboxamide
CID 835761
[5-[(3-methoxybenzoyl)amino]-3-pyridinyl]boronic acid
CID 90102593
O-[3-[(4-ethoxyphenyl)carbamoyl]phenyl] N-(4-bromophenyl)carbamothioate
CID 1243935
N-(5-bromo-3-pyridinyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 113339578
N-(5-bromo-6-chloro-3-pyridinyl)-3-methoxybenzamide
CID 103816421
3-cyano-N-(5-methyl-3-pyridinyl)benzamide
CID 110727253

Frequently Asked Questions

What is the IUPAC name of [3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate?
The IUPAC name of [3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate (CID 68948518) is [3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate.
What is the SMILES notation for [3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate?
The canonical SMILES for [3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate is CCC(=O)Oc1cccc(C(=O)Nc2cncc(Br)c2)c1.
What is the InChIKey of [3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate?
The InChIKey is TVEUFOMXAQYUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O3/c1-2-14(19)21-13-5-3-4-10(6-13)15(20)18-12-7-11(16)8-17-9-12/h3-9H,2H2,1H3,(H,18,20).
What are the key properties of [3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate?
[3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate has a molecular weight of 349.18 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-bromo-3-pyridinyl)carbamoyl]phenyl] propanoate is sourced from PubChem (CID 68948518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).