3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid

C14H11BrN2O4 — CID 104572581

IUPAC3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H11BrN2O4/c15-10-3-1-9(2-4-10)7-12(14(18)19)13-6-5-11(8-16-13)17(20)21/h1-6,8,12H,7H2,(H,18,19)
InChIKeyDCIZFNBSHUGEHL-UHFFFAOYSA-N
MW351.16 g/mol
LogP3.16
Rot. Bonds5

About 3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid

3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid (PubChem CID 104572581) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid
PubChem CID104572581
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC Name3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid
SMILESO=C(O)C(Cc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C14H11BrN2O4/c15-10-3-1-9(2-4-10)7-12(14(18)19)13-6-5-11(8-16-13)17(20)21/h1-6,8,12H,7H2,(H,18,19)
InChIKeyDCIZFNBSHUGEHL-UHFFFAOYSA-N
XLogP3.16
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.16
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
4-methyl-2-(5-nitro-2-pyridinyl)pentanoic acid
CID 104571787
3,3-dimethyl-2-(5-nitro-2-pyridinyl)butanoic acid
CID 118156200
2-(4-chlorophenyl)-3-(4-nitrophenyl)propanoic acid
CID 79430528
3-(1,2-diphenylethoxy)-2-(5-nitro-2-pyridinyl)-3-oxopropanoic acid
CID 69115443
3-(4-bromophenyl)-2-(1-methyl-4-nitropyrazol-3-yl)propanoic acid
CID 103080580
1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine
CID 4910238
3-(4-bromophenyl)-2-(5-fluoropyrimidin-2-yl)propanoic acid
CID 104606821
3-(4-chlorophenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104573413
3-(4-fluorophenyl)-2-(5-methyl-2-pyridinyl)propanoic acid
CID 104572984
3-(4-bromophenyl)-2-(4-fluorophenyl)propanoic acid
CID 79434042

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid?
The IUPAC name of 3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid (CID 104572581) is 3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid?
The canonical SMILES for 3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid is O=C(O)C(Cc1ccc(Br)cc1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of 3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid?
The InChIKey is DCIZFNBSHUGEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c15-10-3-1-9(2-4-10)7-12(14(18)19)13-6-5-11(8-16-13)17(20)21/h1-6,8,12H,7H2,(H,18,19).
What are the key properties of 3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid?
3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid has a molecular weight of 351.16 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid is sourced from PubChem (CID 104572581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).