2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid

C16H12ClNO5 — CID 173450765

IUPAC2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid
SMILESO=C(Cc1ccccc1)c1c(C(Cl)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClNO5/c17-15(16(20)21)11-7-4-8-12(18(22)23)14(11)13(19)9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H,20,21)
InChIKeyIVCNZYZFSGZYMX-UHFFFAOYSA-N
MW333.73 g/mol
LogP3.38
Rot. Bonds6

About 2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid

2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid (PubChem CID 173450765) has the molecular formula C16H12ClNO5 and a molecular weight of 333.73 g/mol. Its IUPAC name is 2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid
PubChem CID173450765
Molecular FormulaC16H12ClNO5
Molecular Weight333.73 g/mol
Exact Mass333.04
IUPAC Name2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid
SMILESO=C(Cc1ccccc1)c1c(C(Cl)C(=O)O)cccc1[N+](=O)[O-]
InChIInChI=1S/C16H12ClNO5/c17-15(16(20)21)11-7-4-8-12(18(22)23)14(11)13(19)9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H,20,21)
InChIKeyIVCNZYZFSGZYMX-UHFFFAOYSA-N
XLogP3.38
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.73
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-nitrophenyl)propanedioic acid
CID 18413218
1-(3-nitro-2-pyridinyl)-2-phenylethanone
CID 19034910
2-(4-methoxyphenyl)-1-(2-methyl-6-nitrophenyl)ethanone
CID 61055081
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
(2S)-2-(2-nitrophenyl)butanoic acid
CID 93333341
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
1-(2-nitrophenyl)-2-phenylethanesulfonic acid
CID 141266390
2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid
CID 71231546
1-(2-nitrophenyl)-2-(4-nitrophenyl)ethanone
CID 12844789
2-nitro-5-(2-phenylacetyl)benzoic acid
CID 70152751
sodium;2,6-dinitrobenzoic acid;sulfanide
CID 174749266
2-fluoro-6-nitrobenzoic acid
CID 603758

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid?
The IUPAC name of 2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid (CID 173450765) is 2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid.
What is the SMILES notation for 2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid?
The canonical SMILES for 2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid is O=C(Cc1ccccc1)c1c(C(Cl)C(=O)O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid?
The InChIKey is IVCNZYZFSGZYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO5/c17-15(16(20)21)11-7-4-8-12(18(22)23)14(11)13(19)9-10-5-2-1-3-6-10/h1-8,15H,9H2,(H,20,21).
What are the key properties of 2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid?
2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid has a molecular weight of 333.73 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-[3-nitro-2-(2-phenylacetyl)phenyl]acetic acid is sourced from PubChem (CID 173450765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).