(4S)-3-methyl-4-nitropentanal

C6H11NO3 — CID 101090207

IUPAC(4S)-3-methyl-4-nitropentanal
SMILESCC(CC=O)[C@H](C)[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-5(3-4-8)6(2)7(9)10/h4-6H,3H2,1-2H3/t5?,6-/m0/s1
InChIKeyYNDWQNGQUOBRTC-GDVGLLTNSA-N
MW145.16 g/mol
LogP0.88
Rot. Bonds4

About (4S)-3-methyl-4-nitropentanal

(4S)-3-methyl-4-nitropentanal (PubChem CID 101090207) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is (4S)-3-methyl-4-nitropentanal.

Molecular Properties

Compound Name(4S)-3-methyl-4-nitropentanal
PubChem CID101090207
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name(4S)-3-methyl-4-nitropentanal
SMILESCC(CC=O)[C@H](C)[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-5(3-4-8)6(2)7(9)10/h4-6H,3H2,1-2H3/t5?,6-/m0/s1
InChIKeyYNDWQNGQUOBRTC-GDVGLLTNSA-N
XLogP0.88
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.88
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 (4S)-3-methyl-4-nitropentanal?
The IUPAC name of (4S)-3-methyl-4-nitropentanal (CID 101090207) is (4S)-3-methyl-4-nitropentanal.
What is the SMILES notation for (4S)-3-methyl-4-nitropentanal?
The canonical SMILES for (4S)-3-methyl-4-nitropentanal is CC(CC=O)[C@H](C)[N+](=O)[O-].
What is the InChIKey of (4S)-3-methyl-4-nitropentanal?
The InChIKey is YNDWQNGQUOBRTC-GDVGLLTNSA-N. The full InChI is InChI=1S/C6H11NO3/c1-5(3-4-8)6(2)7(9)10/h4-6H,3H2,1-2H3/t5?,6-/m0/s1.
What are the key properties of (4S)-3-methyl-4-nitropentanal?
(4S)-3-methyl-4-nitropentanal has a molecular weight of 145.16 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-methyl-4-nitropentanal is sourced from PubChem (CID 101090207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).