3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal

C12H14BrNO3 — CID 75237476

IUPAC3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal
SMILESCC(C)(C=O)C(C[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-12(2,8-15)10(7-14(16)17)9-5-3-4-6-11(9)13/h3-6,8,10H,7H2,1-2H3
InChIKeyIWFHGLRCCCKBST-UHFFFAOYSA-N
MW300.15 g/mol
LogP3.03
Rot. Bonds5

About 3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal

3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal (PubChem CID 75237476) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal.

Molecular Properties

Compound Name3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal
PubChem CID75237476
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal
SMILESCC(C)(C=O)C(C[N+](=O)[O-])c1ccccc1Br
InChIInChI=1S/C12H14BrNO3/c1-12(2,8-15)10(7-14(16)17)9-5-3-4-6-11(9)13/h3-6,8,10H,7H2,1-2H3
InChIKeyIWFHGLRCCCKBST-UHFFFAOYSA-N
XLogP3.03
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 53.03
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)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal
CID 125477130
1-bromo-2-[bromo(nitro)methyl]benzene
CID 57117136
diethyl 2-[1-(2-bromophenyl)-2-nitroethyl]propanedioate
CID 85435961
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
4-[(1R)-1-(2-bromophenyl)-2-nitroethyl]-3,5-dimethyl-1,2-oxazole
CID 102222358
(3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal
CID 148966515
(E,2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]-4-phenylpent-3-en-1-ol
CID 102159950
methyl 3-(2-bromophenyl)-2-cyano-4-nitrobutanoate
CID 11023882
(2R,3S)-2-methyl-4-nitro-3-[2-(trifluoromethyl)phenyl]butanal
CID 11659121
(2R)-2-[(1S)-1-(2-bromophenyl)-2-nitroethyl]cyclohexan-1-one
CID 101439579
(1R,2R)-1-(2-bromophenyl)-2-nitropropane-1,3-diol
CID 150861933
(2R,3S)-2-methyl-3-naphthalen-1-yl-4-nitrobutanal
CID 132555484

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal?
The IUPAC name of 3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal (CID 75237476) is 3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal.
What is the SMILES notation for 3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal?
The canonical SMILES for 3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal is CC(C)(C=O)C(C[N+](=O)[O-])c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal?
The InChIKey is IWFHGLRCCCKBST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-12(2,8-15)10(7-14(16)17)9-5-3-4-6-11(9)13/h3-6,8,10H,7H2,1-2H3.
What are the key properties of 3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal?
3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal has a molecular weight of 300.15 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal is sourced from PubChem (CID 75237476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).