2-(3-nitrophenyl)heptanoic acid

C13H17NO4 — CID 22640684

IUPAC2-(3-nitrophenyl)heptanoic acid
SMILESCCCCCC(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO4/c1-2-3-4-8-12(13(15)16)10-6-5-7-11(9-10)14(17)18/h5-7,9,12H,2-4,8H2,1H3,(H,15,16)
InChIKeyBDJBZQWCJKBNBS-UHFFFAOYSA-N
MW251.28 g/mol
LogP3.34
Rot. Bonds7

About 2-(3-nitrophenyl)heptanoic acid

2-(3-nitrophenyl)heptanoic acid (PubChem CID 22640684) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 2-(3-nitrophenyl)heptanoic acid.

Molecular Properties

Compound Name2-(3-nitrophenyl)heptanoic acid
PubChem CID22640684
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name2-(3-nitrophenyl)heptanoic acid
SMILESCCCCCC(C(=O)O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO4/c1-2-3-4-8-12(13(15)16)10-6-5-7-11(9-10)14(17)18/h5-7,9,12H,2-4,8H2,1H3,(H,15,16)
InChIKeyBDJBZQWCJKBNBS-UHFFFAOYSA-N
XLogP3.34
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)heptanoic acid
CID 18177956
2-(3-nitrophenyl)pentanedioic acid
CID 18546305
2-(3-nitrophenyl)pentanamide
CID 142403572
2-(3-sulfanylphenyl)decanoic acid
CID 150411220
2-(4-methyl-3-nitrophenyl)butanoic acid;2-(3-nitrophenyl)butanoic acid
CID 87717574
(3S)-3-hydroxy-1-(3-nitrophenyl)octan-1-one
CID 100969148
1-(3-nitrophenyl)butan-1-amine
CID 43200371
10-hydroxy-2-phenyloctadecanoic acid
CID 67642354
2-(2-amino-3-nitrophenyl)octanoic acid
CID 106987303
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
N-[butylsulfanyl-(3-nitrophenyl)methyl]acetamide
CID 4269008
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)heptanoic acid?
The IUPAC name of 2-(3-nitrophenyl)heptanoic acid (CID 22640684) is 2-(3-nitrophenyl)heptanoic acid.
What is the SMILES notation for 2-(3-nitrophenyl)heptanoic acid?
The canonical SMILES for 2-(3-nitrophenyl)heptanoic acid is CCCCCC(C(=O)O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-(3-nitrophenyl)heptanoic acid?
The InChIKey is BDJBZQWCJKBNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-3-4-8-12(13(15)16)10-6-5-7-11(9-10)14(17)18/h5-7,9,12H,2-4,8H2,1H3,(H,15,16).
What are the key properties of 2-(3-nitrophenyl)heptanoic acid?
2-(3-nitrophenyl)heptanoic acid has a molecular weight of 251.28 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)heptanoic acid is sourced from PubChem (CID 22640684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).