(3S)-3-(4-chlorophenyl)-4-nitrobutanal

C10H10ClNO3 — CID 23730312

IUPAC(3S)-3-(4-chlorophenyl)-4-nitrobutanal
SMILESO=CC[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO3/c11-10-3-1-8(2-4-10)9(5-6-13)7-12(14)15/h1-4,6,9H,5,7H2/t9-/m1/s1
InChIKeyLZUVTUQZZKIOJN-SECBINFHSA-N
MW227.65 g/mol
LogP2.29
Rot. Bonds5

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

(3S)-3-(4-chlorophenyl)-4-nitrobutanal (PubChem CID 23730312) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-4-nitrobutanal.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-4-nitrobutanal
PubChem CID23730312
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC Name(3S)-3-(4-chlorophenyl)-4-nitrobutanal
SMILESO=CC[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1
InChIInChI=1S/C10H10ClNO3/c11-10-3-1-8(2-4-10)9(5-6-13)7-12(14)15/h1-4,6,9H,5,7H2/t9-/m1/s1
InChIKeyLZUVTUQZZKIOJN-SECBINFHSA-N
XLogP2.29
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 52.29
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-(4-chlorophenyl)-4-nitrobutanal?
The IUPAC name of (3S)-3-(4-chlorophenyl)-4-nitrobutanal (CID 23730312) is (3S)-3-(4-chlorophenyl)-4-nitrobutanal.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-4-nitrobutanal?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-4-nitrobutanal is O=CC[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-4-nitrobutanal?
The InChIKey is LZUVTUQZZKIOJN-SECBINFHSA-N. The full InChI is InChI=1S/C10H10ClNO3/c11-10-3-1-8(2-4-10)9(5-6-13)7-12(14)15/h1-4,6,9H,5,7H2/t9-/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-4-nitrobutanal?
(3S)-3-(4-chlorophenyl)-4-nitrobutanal has a molecular weight of 227.65 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-4-nitrobutanal is sourced from PubChem (CID 23730312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).