2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid

C15H19NO6 — CID 70254208

IUPAC2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
SMILESCCCC(CC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H19NO6/c1-2-3-11(14(17)18)9-12(15(19)20)8-10-4-6-13(7-5-10)16(21)22/h4-7,11-12H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyFOHMZAUCTZZJMW-UHFFFAOYSA-N
MW309.32 g/mol
LogP2.73
Rot. Bonds9

About 2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid

2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid (PubChem CID 70254208) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is 2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid.

Molecular Properties

Compound Name2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
PubChem CID70254208
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid
SMILESCCCC(CC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O
InChIInChI=1S/C15H19NO6/c1-2-3-11(14(17)18)9-12(15(19)20)8-10-4-6-13(7-5-10)16(21)22/h4-7,11-12H,2-3,8-9H2,1H3,(H,17,18)(H,19,20)
InChIKeyFOHMZAUCTZZJMW-UHFFFAOYSA-N
XLogP2.73
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
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-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
2,3-dimethyl-4-(4-nitrophenyl)butanoic acid
CID 70037704
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
2-benzyl-3-[(4-nitrophenyl)methylsulfanyl]propanoic acid
CID 22080518
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
2-benzyl-4-methylheptanoic acid
CID 62266775
2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
(3S)-3-methyl-4-(4-nitrophenyl)butanoic acid
CID 70958911
2-[(4-methylphenyl)methyl]-3-[(4-nitrophenyl)methylsulfonylamino]propanoic acid
CID 167887981
1-(4-nitrophenyl)-N-propylpentan-2-amine
CID 55138222
2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 43631147
2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid
CID 84752883

Frequently Asked Questions

What is the IUPAC name of 2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid?
The IUPAC name of 2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid (CID 70254208) is 2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid.
What is the SMILES notation for 2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid?
The canonical SMILES for 2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid is CCCC(CC(Cc1ccc([N+](=O)[O-])cc1)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid?
The InChIKey is FOHMZAUCTZZJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO6/c1-2-3-11(14(17)18)9-12(15(19)20)8-10-4-6-13(7-5-10)16(21)22/h4-7,11-12H,2-3,8-9H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid?
2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid has a molecular weight of 309.32 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitrophenyl)methyl]-4-propylpentanedioic acid is sourced from PubChem (CID 70254208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).