3,3-dichloro-3-(2-nitrophenyl)propanoic acid

C9H7Cl2NO4 — CID 142639886

IUPAC3,3-dichloro-3-(2-nitrophenyl)propanoic acid
SMILESO=C(O)CC(Cl)(Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7Cl2NO4/c10-9(11,5-8(13)14)6-3-1-2-4-7(6)12(15)16/h1-4H,5H2,(H,13,14)
InChIKeyXSWOYZOIMZWFDH-UHFFFAOYSA-N
MW264.06 g/mol
LogP2.70
Rot. Bonds4

About 3,3-dichloro-3-(2-nitrophenyl)propanoic acid

3,3-dichloro-3-(2-nitrophenyl)propanoic acid (PubChem CID 142639886) has the molecular formula C9H7Cl2NO4 and a molecular weight of 264.06 g/mol. Its IUPAC name is 3,3-dichloro-3-(2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name3,3-dichloro-3-(2-nitrophenyl)propanoic acid
PubChem CID142639886
Molecular FormulaC9H7Cl2NO4
Molecular Weight264.06 g/mol
Exact Mass262.98
IUPAC Name3,3-dichloro-3-(2-nitrophenyl)propanoic acid
SMILESO=C(O)CC(Cl)(Cl)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H7Cl2NO4/c10-9(11,5-8(13)14)6-3-1-2-4-7(6)12(15)16/h1-4H,5H2,(H,13,14)
InChIKeyXSWOYZOIMZWFDH-UHFFFAOYSA-N
XLogP2.70
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
2-methyl-2-(2-nitrophenyl)-3-phenylpropanoic acid
CID 117048118
1-[dinitro(phenyl)methyl]-2-nitrobenzene
CID 88645893
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
[dimethoxy-(2-nitrophenyl)methyl] carbonochloridate
CID 87919292
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
[1,1-dichloro-1-(2-nitrophenyl)-3-sulfonylpropan-2-ylidene]hydrazine
CID 173426152
benzene;2-nitrobenzoic acid
CID 19891435
[1-chloro-1-(2-nitrophenyl)ethyl] formate
CID 54069699

Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-3-(2-nitrophenyl)propanoic acid?
The IUPAC name of 3,3-dichloro-3-(2-nitrophenyl)propanoic acid (CID 142639886) is 3,3-dichloro-3-(2-nitrophenyl)propanoic acid.
What is the SMILES notation for 3,3-dichloro-3-(2-nitrophenyl)propanoic acid?
The canonical SMILES for 3,3-dichloro-3-(2-nitrophenyl)propanoic acid is O=C(O)CC(Cl)(Cl)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3,3-dichloro-3-(2-nitrophenyl)propanoic acid?
The InChIKey is XSWOYZOIMZWFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO4/c10-9(11,5-8(13)14)6-3-1-2-4-7(6)12(15)16/h1-4H,5H2,(H,13,14).
What are the key properties of 3,3-dichloro-3-(2-nitrophenyl)propanoic acid?
3,3-dichloro-3-(2-nitrophenyl)propanoic acid has a molecular weight of 264.06 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-3-(2-nitrophenyl)propanoic acid is sourced from PubChem (CID 142639886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).