(3S,4S)-4-nitro-3-phenylpentanal

C11H13NO3 — CID 102374569

IUPAC(3S,4S)-4-nitro-3-phenylpentanal
SMILESC[C@@H]([C@@H](CC=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-9(12(14)15)11(7-8-13)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3/t9-,11+/m0/s1
InChIKeyLRKQPTVXEUHJIV-GXSJLCMTSA-N
MW207.23 g/mol
LogP2.02
Rot. Bonds5

About (3S,4S)-4-nitro-3-phenylpentanal

(3S,4S)-4-nitro-3-phenylpentanal (PubChem CID 102374569) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (3S,4S)-4-nitro-3-phenylpentanal.

Molecular Properties

Compound Name(3S,4S)-4-nitro-3-phenylpentanal
PubChem CID102374569
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(3S,4S)-4-nitro-3-phenylpentanal
SMILESC[C@@H]([C@@H](CC=O)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-9(12(14)15)11(7-8-13)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3/t9-,11+/m0/s1
InChIKeyLRKQPTVXEUHJIV-GXSJLCMTSA-N
XLogP2.02
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3S,4S)-4-nitro-3-phenylpentanal?
The IUPAC name of (3S,4S)-4-nitro-3-phenylpentanal (CID 102374569) is (3S,4S)-4-nitro-3-phenylpentanal.
What is the SMILES notation for (3S,4S)-4-nitro-3-phenylpentanal?
The canonical SMILES for (3S,4S)-4-nitro-3-phenylpentanal is C[C@@H]([C@@H](CC=O)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (3S,4S)-4-nitro-3-phenylpentanal?
The InChIKey is LRKQPTVXEUHJIV-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H13NO3/c1-9(12(14)15)11(7-8-13)10-5-3-2-4-6-10/h2-6,8-9,11H,7H2,1H3/t9-,11+/m0/s1.
What are the key properties of (3S,4S)-4-nitro-3-phenylpentanal?
(3S,4S)-4-nitro-3-phenylpentanal has a molecular weight of 207.23 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-nitro-3-phenylpentanal is sourced from PubChem (CID 102374569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).