2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid

C16H13NO7 — CID 23001642

IUPAC2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO7/c18-15(19)14(16(20)21)12-7-6-11(8-13(12)17(22)23)24-9-10-4-2-1-3-5-10/h1-8,14H,9H2,(H,18,19)(H,20,21)
InChIKeyOIOAGQQMQPAFGJ-UHFFFAOYSA-N
MW331.28 g/mol
LogP2.43
Rot. Bonds7

About 2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid

2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid (PubChem CID 23001642) has the molecular formula C16H13NO7 and a molecular weight of 331.28 g/mol. Its IUPAC name is 2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
PubChem CID23001642
Molecular FormulaC16H13NO7
Molecular Weight331.28 g/mol
Exact Mass331.07
IUPAC Name2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid
SMILESO=C(O)C(C(=O)O)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H13NO7/c18-15(19)14(16(20)21)12-7-6-11(8-13(12)17(22)23)24-9-10-4-2-1-3-5-10/h1-8,14H,9H2,(H,18,19)(H,20,21)
InChIKeyOIOAGQQMQPAFGJ-UHFFFAOYSA-N
XLogP2.43
TPSA126.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.28
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
2-chloro-1-(2-nitro-4-phenylmethoxyphenyl)ethanone
CID 87698415
benzyl 2-nitro-4-phenylmethoxybenzoate;ethane
CID 91011347
2-(2-nitro-5-phenylmethoxyphenyl)acetyl chloride
CID 87823610
4-(2-nitro-4-phenylmethoxyphenyl)phenol
CID 66934266
3-(2-nitro-5-phenylmethoxyphenyl)sulfanylpropanoic acid
CID 123906033
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443
propan-2-yl 2-(2-nitro-5-phenylmethoxyphenyl)acetate
CID 19603840
2-(2-nitrophenyl)propanedioic acid
CID 18413218
2-(chloromethyl)-1-nitro-4-phenylmethoxybenzene
CID 11832719
2-methyl-4-(2-nitro-4-phenylmethoxyphenyl)butan-2-ol
CID 158354163
methyl 2-hydroxy-3-(2-nitro-4-phenylmethoxyphenyl)propanoate;methyl 3-(2-nitro-4-phenylmethoxyphenyl)-2-oxopropanoate
CID 161269575

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid?
The IUPAC name of 2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid (CID 23001642) is 2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid.
What is the SMILES notation for 2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid?
The canonical SMILES for 2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid is O=C(O)C(C(=O)O)c1ccc(OCc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid?
The InChIKey is OIOAGQQMQPAFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO7/c18-15(19)14(16(20)21)12-7-6-11(8-13(12)17(22)23)24-9-10-4-2-1-3-5-10/h1-8,14H,9H2,(H,18,19)(H,20,21).
What are the key properties of 2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid?
2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid has a molecular weight of 331.28 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-4-phenylmethoxyphenyl)propanedioic acid is sourced from PubChem (CID 23001642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).