(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde

C8H6BrNO3 — CID 138680871

IUPAC(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde
SMILESO=C[C@@H](Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO3/c9-7(5-11)6-3-1-2-4-8(6)10(12)13/h1-5,7H/t7-/m1/s1
InChIKeyALMLPUJFTYJURS-SSDOTTSWSA-N
MW244.04 g/mol
LogP2.23
Rot. Bonds3

About (2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde

(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde (PubChem CID 138680871) has the molecular formula C8H6BrNO3 and a molecular weight of 244.04 g/mol. Its IUPAC name is (2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde.

Molecular Properties

Compound Name(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde
PubChem CID138680871
Molecular FormulaC8H6BrNO3
Molecular Weight244.04 g/mol
Exact Mass242.95
IUPAC Name(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde
SMILESO=C[C@@H](Br)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO3/c9-7(5-11)6-3-1-2-4-8(6)10(12)13/h1-5,7H/t7-/m1/s1
InChIKeyALMLPUJFTYJURS-SSDOTTSWSA-N
XLogP2.23
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.04
LogP ≤ 52.23
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

1-(dibromomethyl)-2-nitrobenzene
CID 11066341
1,3-dibromo-1,3-bis(2-nitrophenyl)propan-2-one
CID 101219469
(2S)-2-bromo-2-(2-nitrophenyl)acetic acid
CID 97170538
1-[1,2-dibromo-2-(2-chlorophenyl)ethyl]-2-nitrobenzene
CID 19937623
(1S)-1-(2-nitrophenyl)prop-2-en-1-amine
CID 131167778
2,2-bis(2-nitrophenyl)acetonitrile
CID 2750302
2-(2-nitrophenyl)propanedioic acid
CID 18413218
1-[(3R,4R)-4-methylhex-5-en-3-yl]-2-nitrobenzene
CID 139263517
(2S)-2-bromo-2-(4-methyl-3-nitrophenyl)acetaldehyde
CID 155124414
1,5-dibromo-2,4-bis(2-nitrophenyl)pentan-3-one
CID 152545719
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439
2,2,2-trichloro-1-(2-nitrophenyl)ethanol
CID 11207975

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde?
The IUPAC name of (2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde (CID 138680871) is (2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde.
What is the SMILES notation for (2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde?
The canonical SMILES for (2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde is O=C[C@@H](Br)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde?
The InChIKey is ALMLPUJFTYJURS-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H6BrNO3/c9-7(5-11)6-3-1-2-4-8(6)10(12)13/h1-5,7H/t7-/m1/s1.
What are the key properties of (2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde?
(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde has a molecular weight of 244.04 g/mol, XLogP of 2.23, 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-(2-nitrophenyl)acetaldehyde is sourced from PubChem (CID 138680871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).