(3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal

C11H12BrNO3 — CID 122207564

IUPAC(3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal
SMILESC[C@@](CC=O)(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c1-11(6-7-14,8-13(15)16)9-2-4-10(12)5-3-9/h2-5,7H,6,8H2,1H3/t11-/m1/s1
InChIKeyWVGKMAVISALVMG-LLVKDONJSA-N
MW286.12 g/mol
LogP2.57
Rot. Bonds5

About (3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal

(3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal (PubChem CID 122207564) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal
PubChem CID122207564
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name(3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal
SMILESC[C@@](CC=O)(C[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO3/c1-11(6-7-14,8-13(15)16)9-2-4-10(12)5-3-9/h2-5,7H,6,8H2,1H3/t11-/m1/s1
InChIKeyWVGKMAVISALVMG-LLVKDONJSA-N
XLogP2.57
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.57
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-methyl-4-nitro-3-phenylbutanal
CID 121218200
2-(4-bromophenyl)-2-methylpropanal
CID 10013947
1-bromo-2-methyl-4-(2-methyl-1-nitropropan-2-yl)benzene
CID 135351121
2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid
CID 175011674
2-(4-bromophenyl)-2-ethylbutanal
CID 86672302
3-methyl-4-nitro-1,3-diphenylbutan-1-one
CID 14638021
(2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal
CID 134956868
(3R)-3-(4-methoxyphenyl)-3-methylhexanal
CID 102367487
2-[[2-(4-bromophenyl)-2-methylpropyl]amino]ethanethiol
CID 115224463
2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
CID 43740669
3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal
CID 75237476
(2R)-1-nitro-2-phenylpropan-2-ol
CID 101414779

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal?
The IUPAC name of (3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal (CID 122207564) is (3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal?
The canonical SMILES for (3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal is C[C@@](CC=O)(C[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of (3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal?
The InChIKey is WVGKMAVISALVMG-LLVKDONJSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-11(6-7-14,8-13(15)16)9-2-4-10(12)5-3-9/h2-5,7H,6,8H2,1H3/t11-/m1/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal?
(3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal has a molecular weight of 286.12 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-3-methyl-4-nitrobutanal is sourced from PubChem (CID 122207564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).