(3R)-2,2-dimethyl-4-nitro-3-phenylbutanal

C12H15NO3 — CID 11535893

IUPAC(3R)-2,2-dimethyl-4-nitro-3-phenylbutanal
SMILESCC(C)(C=O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H15NO3/c1-12(2,9-14)11(8-13(15)16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m1/s1
InChIKeyRDPSRQAHEBIFRW-LLVKDONJSA-N
MW221.26 g/mol
LogP2.27
Rot. Bonds5

About (3R)-2,2-dimethyl-4-nitro-3-phenylbutanal

(3R)-2,2-dimethyl-4-nitro-3-phenylbutanal (PubChem CID 11535893) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (3R)-2,2-dimethyl-4-nitro-3-phenylbutanal.

Molecular Properties

Compound Name(3R)-2,2-dimethyl-4-nitro-3-phenylbutanal
PubChem CID11535893
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(3R)-2,2-dimethyl-4-nitro-3-phenylbutanal
SMILESCC(C)(C=O)[C@H](C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C12H15NO3/c1-12(2,9-14)11(8-13(15)16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m1/s1
InChIKeyRDPSRQAHEBIFRW-LLVKDONJSA-N
XLogP2.27
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.27
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 (3R)-2,2-dimethyl-4-nitro-3-phenylbutanal?
The IUPAC name of (3R)-2,2-dimethyl-4-nitro-3-phenylbutanal (CID 11535893) is (3R)-2,2-dimethyl-4-nitro-3-phenylbutanal.
What is the SMILES notation for (3R)-2,2-dimethyl-4-nitro-3-phenylbutanal?
The canonical SMILES for (3R)-2,2-dimethyl-4-nitro-3-phenylbutanal is CC(C)(C=O)[C@H](C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (3R)-2,2-dimethyl-4-nitro-3-phenylbutanal?
The InChIKey is RDPSRQAHEBIFRW-LLVKDONJSA-N. The full InChI is InChI=1S/C12H15NO3/c1-12(2,9-14)11(8-13(15)16)10-6-4-3-5-7-10/h3-7,9,11H,8H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-2,2-dimethyl-4-nitro-3-phenylbutanal?
(3R)-2,2-dimethyl-4-nitro-3-phenylbutanal has a molecular weight of 221.26 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2,2-dimethyl-4-nitro-3-phenylbutanal is sourced from PubChem (CID 11535893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).