(3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal

C6H12NO3P — CID 148966515

IUPAC(3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal
SMILESCC(C)(C=O)[C@H](P)C[N+](=O)[O-]
InChIInChI=1S/C6H12NO3P/c1-6(2,4-8)5(11)3-7(9)10/h4-5H,3,11H2,1-2H3/t5-/m1/s1
InChIKeyPSYFJQRLWWEPFF-RXMQYKEDSA-N
MW177.14 g/mol
LogP0.73
Rot. Bonds4

About (3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal

(3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal (PubChem CID 148966515) has the molecular formula C6H12NO3P and a molecular weight of 177.14 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal
PubChem CID148966515
Molecular FormulaC6H12NO3P
Molecular Weight177.14 g/mol
Exact Mass177.06
IUPAC Name(3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal
SMILESCC(C)(C=O)[C@H](P)C[N+](=O)[O-]
InChIInChI=1S/C6H12NO3P/c1-6(2,4-8)5(11)3-7(9)10/h4-5H,3,11H2,1-2H3/t5-/m1/s1
InChIKeyPSYFJQRLWWEPFF-RXMQYKEDSA-N
XLogP0.73
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.14
LogP ≤ 50.73
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal?
The IUPAC name of (3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal (CID 148966515) is (3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal.
What is the SMILES notation for (3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal?
The canonical SMILES for (3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal is CC(C)(C=O)[C@H](P)C[N+](=O)[O-].
What is the InChIKey of (3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal?
The InChIKey is PSYFJQRLWWEPFF-RXMQYKEDSA-N. The full InChI is InChI=1S/C6H12NO3P/c1-6(2,4-8)5(11)3-7(9)10/h4-5H,3,11H2,1-2H3/t5-/m1/s1.
What are the key properties of (3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal?
(3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal has a molecular weight of 177.14 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal is sourced from PubChem (CID 148966515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).