(3S)-3-methyl-4-nitro-3-phenylbutanal

C11H13NO3 — CID 121218200

IUPAC(3S)-3-methyl-4-nitro-3-phenylbutanal
SMILESC[C@@](CC=O)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO3/c1-11(7-8-13,9-12(14)15)10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3/t11-/m1/s1
InChIKeyJFGJMPSLJQQOFQ-LLVKDONJSA-N
MW207.23 g/mol
LogP1.81
Rot. Bonds5

About (3S)-3-methyl-4-nitro-3-phenylbutanal

(3S)-3-methyl-4-nitro-3-phenylbutanal (PubChem CID 121218200) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is (3S)-3-methyl-4-nitro-3-phenylbutanal.

Molecular Properties

Compound Name(3S)-3-methyl-4-nitro-3-phenylbutanal
PubChem CID121218200
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name(3S)-3-methyl-4-nitro-3-phenylbutanal
SMILESC[C@@](CC=O)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H13NO3/c1-11(7-8-13,9-12(14)15)10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3/t11-/m1/s1
InChIKeyJFGJMPSLJQQOFQ-LLVKDONJSA-N
XLogP1.81
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 51.81
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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Related Compounds

(3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal
CID 122207564
3-methyl-4-nitro-1,3-diphenylbutan-1-one
CID 14638021
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779
1,1,2-trinitroethylbenzene
CID 18981522
(1,1-dimethoxy-2-nitroethyl)benzene
CID 822390
1-chloro-2-nitro-1-phenylethanol
CID 174781178
(2-nitro-1-phenyl-1-prop-2-enoxyethyl)benzene
CID 11000538
1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione
CID 132850712
(3R)-3-methyl-3-phenyl-4-[[3-(trifluoromethyl)phenyl]methoxy]butanal
CID 89058329
4-methyl-N-(1-nitro-2-phenylpropan-2-yl)benzenesulfonamide
CID 135011413
3-(1-nitro-2-phenylpropan-2-yl)-1H-indole
CID 102227073
propan-2-yl (2S)-2-hydroxy-3-nitro-2-phenylpropanoate
CID 125473919

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-nitro-3-phenylbutanal?
The IUPAC name of (3S)-3-methyl-4-nitro-3-phenylbutanal (CID 121218200) is (3S)-3-methyl-4-nitro-3-phenylbutanal.
What is the SMILES notation for (3S)-3-methyl-4-nitro-3-phenylbutanal?
The canonical SMILES for (3S)-3-methyl-4-nitro-3-phenylbutanal is C[C@@](CC=O)(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (3S)-3-methyl-4-nitro-3-phenylbutanal?
The InChIKey is JFGJMPSLJQQOFQ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13NO3/c1-11(7-8-13,9-12(14)15)10-5-3-2-4-6-10/h2-6,8H,7,9H2,1H3/t11-/m1/s1.
What are the key properties of (3S)-3-methyl-4-nitro-3-phenylbutanal?
(3S)-3-methyl-4-nitro-3-phenylbutanal has a molecular weight of 207.23 g/mol, XLogP of 1.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-nitro-3-phenylbutanal is sourced from PubChem (CID 121218200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).