(2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid

C15H13N3O7 — CID 87272032

IUPAC(2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid
SMILESO=C(O)[C@](Cc1ccc(O)cc1)(N(c1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H13N3O7/c19-13-8-6-11(7-9-13)10-15(14(20)21,17(22)23)16(18(24)25)12-4-2-1-3-5-12/h1-9,19H,10H2,(H,20,21)/t15-/m1/s1
InChIKeyRINBVBPZWHTYPW-OAHLLOKOSA-N
MW347.28 g/mol
LogP1.69
Rot. Bonds7

About (2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid

(2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid (PubChem CID 87272032) has the molecular formula C15H13N3O7 and a molecular weight of 347.28 g/mol. Its IUPAC name is (2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid
PubChem CID87272032
Molecular FormulaC15H13N3O7
Molecular Weight347.28 g/mol
Exact Mass347.08
IUPAC Name(2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid
SMILESO=C(O)[C@](Cc1ccc(O)cc1)(N(c1ccccc1)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C15H13N3O7/c19-13-8-6-11(7-9-13)10-15(14(20)21,17(22)23)16(18(24)25)12-4-2-1-3-5-12/h1-9,19H,10H2,(H,20,21)/t15-/m1/s1
InChIKeyRINBVBPZWHTYPW-OAHLLOKOSA-N
XLogP1.69
TPSA147.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid?
The IUPAC name of (2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid (CID 87272032) is (2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid.
What is the SMILES notation for (2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid?
The canonical SMILES for (2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid is O=C(O)[C@](Cc1ccc(O)cc1)(N(c1ccccc1)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid?
The InChIKey is RINBVBPZWHTYPW-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H13N3O7/c19-13-8-6-11(7-9-13)10-15(14(20)21,17(22)23)16(18(24)25)12-4-2-1-3-5-12/h1-9,19H,10H2,(H,20,21)/t15-/m1/s1.
What are the key properties of (2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid?
(2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid has a molecular weight of 347.28 g/mol, XLogP of 1.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(4-hydroxyphenyl)-2-nitro-2-(N-nitroanilino)propanoic acid is sourced from PubChem (CID 87272032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).