(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid

C9H7Br2NO4 — CID 12022658

IUPAC(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
SMILESO=C(O)[C@H](Br)[C@H](Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7Br2NO4/c10-7(8(11)9(13)14)5-2-1-3-6(4-5)12(15)16/h1-4,7-8H,(H,13,14)/t7-,8-/m1/s1
InChIKeyAYUJMWVMPDGXFF-HTQZYQBOSA-N
MW352.97 g/mol
LogP2.88
Rot. Bonds4

About (2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid

(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid (PubChem CID 12022658) has the molecular formula C9H7Br2NO4 and a molecular weight of 352.97 g/mol. Its IUPAC name is (2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
PubChem CID12022658
Molecular FormulaC9H7Br2NO4
Molecular Weight352.97 g/mol
Exact Mass350.87
IUPAC Name(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
SMILESO=C(O)[C@H](Br)[C@H](Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H7Br2NO4/c10-7(8(11)9(13)14)5-2-1-3-6(4-5)12(15)16/h1-4,7-8H,(H,13,14)/t7-,8-/m1/s1
InChIKeyAYUJMWVMPDGXFF-HTQZYQBOSA-N
XLogP2.88
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.97
LogP ≤ 52.88
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

(2R,3S)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid
CID 11175622
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
2-hydroxy-2-(3-nitrophenyl)acetate
CID 19968019
2-(3-nitrophenyl)-2-(propan-2-ylamino)acetic acid
CID 84747297
2-(3-nitrophenyl)pentanedioic acid
CID 18546305
(2R)-2-azaniumyl-2-(3-nitrophenyl)acetate
CID 7128416
(2R)-2-[bis(carboxymethyl)amino]-2-(3-nitrophenyl)acetic acid
CID 122370473
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
2-(3-nitrophenyl)-2-piperidin-1-ylacetic acid
CID 84747846
(2S)-2-[(2,2-diphenylacetyl)amino]-2-(3-nitrophenyl)acetic acid
CID 67571498
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid?
The IUPAC name of (2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid (CID 12022658) is (2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid?
The canonical SMILES for (2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid is O=C(O)[C@H](Br)[C@H](Br)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid?
The InChIKey is AYUJMWVMPDGXFF-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H7Br2NO4/c10-7(8(11)9(13)14)5-2-1-3-6(4-5)12(15)16/h1-4,7-8H,(H,13,14)/t7-,8-/m1/s1.
What are the key properties of (2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid?
(2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid has a molecular weight of 352.97 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dibromo-3-(3-nitrophenyl)propanoic acid is sourced from PubChem (CID 12022658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).