(2S)-2,3-dihydroxy-4-nitrobutanal

C4H7NO5 — CID 72707826

IUPAC(2S)-2,3-dihydroxy-4-nitrobutanal
SMILESO=C[C@@H](O)C(O)C[N+](=O)[O-]
InChIInChI=1S/C4H7NO5/c6-2-4(8)3(7)1-5(9)10/h2-4,7-8H,1H2/t3?,4-/m1/s1
InChIKeyPBGSJEXZBVDWKP-SRBOSORUSA-N
MW149.10 g/mol
LogP-1.82
Rot. Bonds4

About (2S)-2,3-dihydroxy-4-nitrobutanal

(2S)-2,3-dihydroxy-4-nitrobutanal (PubChem CID 72707826) has the molecular formula C4H7NO5 and a molecular weight of 149.10 g/mol. Its IUPAC name is (2S)-2,3-dihydroxy-4-nitrobutanal.

Molecular Properties

Compound Name(2S)-2,3-dihydroxy-4-nitrobutanal
PubChem CID72707826
Molecular FormulaC4H7NO5
Molecular Weight149.10 g/mol
Exact Mass149.03
IUPAC Name(2S)-2,3-dihydroxy-4-nitrobutanal
SMILESO=C[C@@H](O)C(O)C[N+](=O)[O-]
InChIInChI=1S/C4H7NO5/c6-2-4(8)3(7)1-5(9)10/h2-4,7-8H,1H2/t3?,4-/m1/s1
InChIKeyPBGSJEXZBVDWKP-SRBOSORUSA-N
XLogP-1.82
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.10
LogP ≤ 5-1.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2,3-dihydroxy-4-nitrobutanal?
The IUPAC name of (2S)-2,3-dihydroxy-4-nitrobutanal (CID 72707826) is (2S)-2,3-dihydroxy-4-nitrobutanal.
What is the SMILES notation for (2S)-2,3-dihydroxy-4-nitrobutanal?
The canonical SMILES for (2S)-2,3-dihydroxy-4-nitrobutanal is O=C[C@@H](O)C(O)C[N+](=O)[O-].
What is the InChIKey of (2S)-2,3-dihydroxy-4-nitrobutanal?
The InChIKey is PBGSJEXZBVDWKP-SRBOSORUSA-N. The full InChI is InChI=1S/C4H7NO5/c6-2-4(8)3(7)1-5(9)10/h2-4,7-8H,1H2/t3?,4-/m1/s1.
What are the key properties of (2S)-2,3-dihydroxy-4-nitrobutanal?
(2S)-2,3-dihydroxy-4-nitrobutanal has a molecular weight of 149.10 g/mol, XLogP of -1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,3-dihydroxy-4-nitrobutanal is sourced from PubChem (CID 72707826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).