3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid

C12H13NO5 — CID 174999320

IUPAC3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cccc(CCC[N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c14-11(8-12(15)16)10-5-1-3-9(7-10)4-2-6-13(17)18/h1,3,5,7H,2,4,6,8H2,(H,15,16)
InChIKeyDNOLKNUNXOJSJC-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.55
Rot. Bonds7

About 3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid

3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid (PubChem CID 174999320) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid
PubChem CID174999320
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)c1cccc(CCC[N+](=O)[O-])c1
InChIInChI=1S/C12H13NO5/c14-11(8-12(15)16)10-5-1-3-9(7-10)4-2-6-13(17)18/h1,3,5,7H,2,4,6,8H2,(H,15,16)
InChIKeyDNOLKNUNXOJSJC-UHFFFAOYSA-N
XLogP1.55
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

3-(2-nitroethyl)benzoic acid
CID 55250732
3-(3-ethylphenyl)-3-oxopropanoic acid
CID 55267512
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CID 130220574
6-(3-nitrophenyl)-3-oxohexanoic acid
CID 174459933
8-(3-nitrophenyl)octanoic acid
CID 57120738
4-[3-[(benzylamino)methyl]phenyl]butanoic acid
CID 70047814
3-(3-carboxyphenyl)propyl-hydroxy-oxophosphanium
CID 54058194
N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene
CID 123491626
lithium 3-butylbenzoate
CID 101299949
3-[3-(3-methoxyphenyl)phenyl]-3-oxopropanoic acid
CID 170887222
3-octylbenzoate
CID 140615261
sodium 3-pentylbenzoate
CID 169082106

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid?
The IUPAC name of 3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid (CID 174999320) is 3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid is O=C(O)CC(=O)c1cccc(CCC[N+](=O)[O-])c1.
What is the InChIKey of 3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid?
The InChIKey is DNOLKNUNXOJSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-11(8-12(15)16)10-5-1-3-9(7-10)4-2-6-13(17)18/h1,3,5,7H,2,4,6,8H2,(H,15,16).
What are the key properties of 3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid?
3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid has a molecular weight of 251.24 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-nitropropyl)phenyl]-3-oxopropanoic acid is sourced from PubChem (CID 174999320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).