(3S)-3-(3-fluorophenyl)-4-nitrobutanal

C10H10FNO3 — CID 135080974

IUPAC(3S)-3-(3-fluorophenyl)-4-nitrobutanal
SMILESO=CC[C@H](C[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C10H10FNO3/c11-10-3-1-2-8(6-10)9(4-5-13)7-12(14)15/h1-3,5-6,9H,4,7H2/t9-/m1/s1
InChIKeyXLSGVKLRGMDILG-SECBINFHSA-N
MW211.19 g/mol
LogP1.77
Rot. Bonds5

About (3S)-3-(3-fluorophenyl)-4-nitrobutanal

(3S)-3-(3-fluorophenyl)-4-nitrobutanal (PubChem CID 135080974) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is (3S)-3-(3-fluorophenyl)-4-nitrobutanal.

Molecular Properties

Compound Name(3S)-3-(3-fluorophenyl)-4-nitrobutanal
PubChem CID135080974
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name(3S)-3-(3-fluorophenyl)-4-nitrobutanal
SMILESO=CC[C@H](C[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C10H10FNO3/c11-10-3-1-2-8(6-10)9(4-5-13)7-12(14)15/h1-3,5-6,9H,4,7H2/t9-/m1/s1
InChIKeyXLSGVKLRGMDILG-SECBINFHSA-N
XLogP1.77
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 51.77
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)-3-(3-fluorophenyl)-4-nitrobutanal?
The IUPAC name of (3S)-3-(3-fluorophenyl)-4-nitrobutanal (CID 135080974) is (3S)-3-(3-fluorophenyl)-4-nitrobutanal.
What is the SMILES notation for (3S)-3-(3-fluorophenyl)-4-nitrobutanal?
The canonical SMILES for (3S)-3-(3-fluorophenyl)-4-nitrobutanal is O=CC[C@H](C[N+](=O)[O-])c1cccc(F)c1.
What is the InChIKey of (3S)-3-(3-fluorophenyl)-4-nitrobutanal?
The InChIKey is XLSGVKLRGMDILG-SECBINFHSA-N. The full InChI is InChI=1S/C10H10FNO3/c11-10-3-1-2-8(6-10)9(4-5-13)7-12(14)15/h1-3,5-6,9H,4,7H2/t9-/m1/s1.
What are the key properties of (3S)-3-(3-fluorophenyl)-4-nitrobutanal?
(3S)-3-(3-fluorophenyl)-4-nitrobutanal has a molecular weight of 211.19 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-fluorophenyl)-4-nitrobutanal is sourced from PubChem (CID 135080974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).