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

C14H11BrN2O4 — CID 104573176

IUPAC3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O4/c15-10-3-1-2-9(6-10)7-12(14(18)19)11-4-5-16-8-13(11)17(20)21/h1-6,8,12H,7H2,(H,18,19)
InChIKeyHXJCXKYTRCOFRS-UHFFFAOYSA-N
MW351.16 g/mol
LogP3.16
Rot. Bonds5

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

3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid (PubChem CID 104573176) has the molecular formula C14H11BrN2O4 and a molecular weight of 351.16 g/mol. Its IUPAC name is 3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid
PubChem CID104573176
Molecular FormulaC14H11BrN2O4
Molecular Weight351.16 g/mol
Exact Mass349.99
IUPAC Name3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Br)c1)c1ccncc1[N+](=O)[O-]
InChIInChI=1S/C14H11BrN2O4/c15-10-3-1-2-9(6-10)7-12(14(18)19)11-4-5-16-8-13(11)17(20)21/h1-6,8,12H,7H2,(H,18,19)
InChIKeyHXJCXKYTRCOFRS-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-(3-nitro-4-pyridinyl)-3-phenylpropanoic acid
CID 104571521
N-[(3-bromophenyl)methyl]-3-nitropyridin-4-amine
CID 61401634
3-(3-nitro-4-pyridinyl)pentan-2-one
CID 63196616
3-(3-bromophenyl)-2-(5-chloropyrimidin-2-yl)propanoic acid
CID 104573212
2-(4-fluoro-2-nitrophenyl)-3-phenylpropanoic acid
CID 104571516
3-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)propanoic acid
CID 104572423
3-(3-bromophenyl)-2-(2-methyl-4-pyridinyl)propanoic acid
CID 113482995
(2R)-3-(3-bromophenyl)-2-cyanopropanoic acid
CID 27281633
2-(5-bromo-4-methoxypyrimidin-2-yl)-3-(3-bromophenyl)propanoic acid
CID 107000020
2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571553
3-[(3-nitro-4-pyridinyl)amino]-2-phenylpropanoic acid
CID 62877447
2-[(3-nitro-4-pyridinyl)amino]-3-phenylpropan-1-ol
CID 63261023

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid (CID 104573176) is 3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid is O=C(O)C(Cc1cccc(Br)c1)c1ccncc1[N+](=O)[O-].
What is the InChIKey of 3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid?
The InChIKey is HXJCXKYTRCOFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrN2O4/c15-10-3-1-2-9(6-10)7-12(14(18)19)11-4-5-16-8-13(11)17(20)21/h1-6,8,12H,7H2,(H,18,19).
What are the key properties of 3-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid?
3-(3-bromophenyl)-2-(3-nitro-4-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-(3-bromophenyl)-2-(3-nitro-4-pyridinyl)propanoic acid is sourced from PubChem (CID 104573176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).