(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde

C9H8BrNO3 — CID 155124414

IUPAC(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde
SMILESCc1ccc([C@H](Br)C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO3/c1-6-2-3-7(8(10)5-12)4-9(6)11(13)14/h2-5,8H,1H3/t8-/m1/s1
InChIKeyIENPDKMLKBNTOC-MRVPVSSYSA-N
MW258.07 g/mol
LogP2.54
Rot. Bonds3

About (2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde

(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde (PubChem CID 155124414) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is (2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde
PubChem CID155124414
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde
SMILESCc1ccc([C@H](Br)C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BrNO3/c1-6-2-3-7(8(10)5-12)4-9(6)11(13)14/h2-5,8H,1H3/t8-/m1/s1
InChIKeyIENPDKMLKBNTOC-MRVPVSSYSA-N
XLogP2.54
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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

CID 158735382
CID 158735382
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
(2R)-2-hydroxy-2-(4-methyl-3-nitrophenyl)acetic acid
CID 131420861
(R)-(4-methyl-3-nitrophenyl)-(4-methylphenyl)methanol
CID 100803998
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
[(R)-(4-methyl-3-nitrophenyl)-phosphonatomethyl]azanium
CID 2445301
1,4-dimethyl-2-nitrobenzene
CID 20849377
[amino-(4-methyl-3-nitrophenyl)methyl]phosphonic acid
CID 4830676
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
CID 171226525
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
1-(4-methyl-3-nitrophenyl)-3-sulfanylpropane-1,2-diol
CID 170820355

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde?
The IUPAC name of (2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde (CID 155124414) is (2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde.
What is the SMILES notation for (2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde?
The canonical SMILES for (2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde is Cc1ccc([C@H](Br)C=O)cc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde?
The InChIKey is IENPDKMLKBNTOC-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c1-6-2-3-7(8(10)5-12)4-9(6)11(13)14/h2-5,8H,1H3/t8-/m1/s1.
What are the key properties of (2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde?
(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde has a molecular weight of 258.07 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde is sourced from PubChem (CID 155124414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).