2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid

C14H11ClN2O4 — CID 104571553

IUPAC2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O4/c15-10-7-12(17(20)21)13(16-8-10)11(14(18)19)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,18,19)
InChIKeyMCAOYVLBRLDLBY-UHFFFAOYSA-N
MW306.71 g/mol
LogP3.05
Rot. Bonds5

About 2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid

2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid (PubChem CID 104571553) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid
PubChem CID104571553
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)c1ncc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClN2O4/c15-10-7-12(17(20)21)13(16-8-10)11(14(18)19)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,18,19)
InChIKeyMCAOYVLBRLDLBY-UHFFFAOYSA-N
XLogP3.05
TPSA93.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 53.05
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-chloro-3-nitro-2-pyridinyl)pentanoic acid
CID 104571916
benzyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 171856292
2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate
CID 22215643
2-(3-bromo-5-chloro-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 114838814
2-(3-nitro-4-pyridinyl)-3-phenylpropanoic acid
CID 104571521
2-(5-nitro-2-pyridinyl)-3-phenylpropanoic acid
CID 104571604
2-(3-bromo-5-chloro-2-pyridinyl)-3-(4-methylphenyl)propanoic acid
CID 114838809
2-(4-fluoro-2-nitrophenyl)-3-phenylpropanoic acid
CID 104571516
2-(5-bromo-3-nitro-2-pyridinyl)butanoic acid
CID 104572111
9H-fluoren-9-ylmethyl N-[3-(5-chloro-3-nitro-2-pyridinyl)-2,3-dihydroxypropyl]carbamate
CID 170834543
2-(2,6-dichloro-4-nitrophenyl)-3-phenylpropanoate
CID 22215636
2-(5-bromo-3-methyl-2-pyridinyl)-3-(3-chlorophenyl)propanoic acid
CID 104573362

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid?
The IUPAC name of 2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid (CID 104571553) is 2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid.
What is the SMILES notation for 2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid?
The canonical SMILES for 2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)c1ncc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid?
The InChIKey is MCAOYVLBRLDLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c15-10-7-12(17(20)21)13(16-8-10)11(14(18)19)6-9-4-2-1-3-5-9/h1-5,7-8,11H,6H2,(H,18,19).
What are the key properties of 2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid?
2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid has a molecular weight of 306.71 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-3-nitro-2-pyridinyl)-3-phenylpropanoic acid is sourced from PubChem (CID 104571553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).