2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid

C15H13NO4 — CID 71231546

IUPAC2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c17-15(18)10-12-5-3-4-11(8-12)9-13-6-1-2-7-14(13)16(19)20/h1-8H,9-10H2,(H,17,18)
InChIKeyFZBWOBSPLUNICT-UHFFFAOYSA-N
MW271.27 g/mol
LogP2.81
Rot. Bonds5

About 2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid

2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid (PubChem CID 71231546) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid
PubChem CID71231546
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C15H13NO4/c17-15(18)10-12-5-3-4-11(8-12)9-13-6-1-2-7-14(13)16(19)20/h1-8H,9-10H2,(H,17,18)
InChIKeyFZBWOBSPLUNICT-UHFFFAOYSA-N
XLogP2.81
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2-nitrophenyl)methyl]phenol
CID 22062598
N-(2-benzylphenyl)-2-(2-nitrophenyl)acetamide
CID 26880181
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
3-[3-[3-(2-nitrophenyl)-2-oxopropanoyl]oxyphenyl]-2-oxopropanoic acid
CID 126734338
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985
2-(2-nitrophenyl)-1-phenylethanone
CID 2754368
(2-nitrophenyl)methanol
CID 11923
2-(4-amino-3-nitrophenyl)acetic acid;hydrochloride
CID 68704387
2-[2-(2-nitroanilino)phenyl]acetic acid
CID 18546327
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
(2-nitrophenyl)methylcarbamic acid
CID 18621803
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid (CID 71231546) is 2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid is O=C(O)Cc1cccc(Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of 2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid?
The InChIKey is FZBWOBSPLUNICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c17-15(18)10-12-5-3-4-11(8-12)9-13-6-1-2-7-14(13)16(19)20/h1-8H,9-10H2,(H,17,18).
What are the key properties of 2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid?
2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid has a molecular weight of 271.27 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid is sourced from PubChem (CID 71231546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).