2-(3-nitrophenyl)pentanedioic acid

C11H11NO6 — CID 18546305

IUPAC2-(3-nitrophenyl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO6/c13-10(14)5-4-9(11(15)16)7-2-1-3-8(6-7)12(17)18/h1-3,6,9H,4-5H2,(H,13,14)(H,15,16)
InChIKeyPIUMISIFPPOOID-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.63
Rot. Bonds6

About 2-(3-nitrophenyl)pentanedioic acid

2-(3-nitrophenyl)pentanedioic acid (PubChem CID 18546305) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is 2-(3-nitrophenyl)pentanedioic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)pentanedioic acid
PubChem CID18546305
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Name2-(3-nitrophenyl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H11NO6/c13-10(14)5-4-9(11(15)16)7-2-1-3-8(6-7)12(17)18/h1-3,6,9H,4-5H2,(H,13,14)(H,15,16)
InChIKeyPIUMISIFPPOOID-UHFFFAOYSA-N
XLogP1.63
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.63
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-(3-nitrophenyl)heptanoic acid
CID 22640684
(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
CID 122370473
2-(3-nitrophenyl)pentanamide
CID 142403572
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
CID 87717574
4-(4-nitrophenyl)-4-phenylbutanoic acid
CID 70520346
3-[[2-hydroxy-2-(3-nitrophenyl)ethyl]-methylamino]propanoic acid
CID 82215993
(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622
(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 12022658
2-[carboxymethyl-[1-(3-nitrophenyl)ethyl]amino]acetic acid
CID 65065601
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
4,4-bis(4-nitrophenyl)butanoic acid
CID 57006475

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)pentanedioic acid?
The IUPAC name of 2-(3-nitrophenyl)pentanedioic acid (CID 18546305) is 2-(3-nitrophenyl)pentanedioic acid.
What is the SMILES notation for 2-(3-nitrophenyl)pentanedioic acid?
The canonical SMILES for 2-(3-nitrophenyl)pentanedioic acid is O=C(O)CCC(C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)pentanedioic acid?
The InChIKey is PIUMISIFPPOOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c13-10(14)5-4-9(11(15)16)7-2-1-3-8(6-7)12(17)18/h1-3,6,9H,4-5H2,(H,13,14)(H,15,16).
What are the key properties of 2-(3-nitrophenyl)pentanedioic acid?
2-(3-nitrophenyl)pentanedioic acid has a molecular weight of 253.21 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)pentanedioic acid is sourced from PubChem (CID 18546305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).