(3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal

C12H14N2O5 — CID 125477130

IUPAC(3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal
SMILESCC(C)(C=O)[C@@H](C[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-12(2,8-15)10(7-13(16)17)9-5-3-4-6-11(9)14(18)19/h3-6,8,10H,7H2,1-2H3/t10-/m0/s1
InChIKeyLEKAJNMCKGVSMS-JTQLQIEISA-N
MW266.25 g/mol
LogP2.18
Rot. Bonds6

About (3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal

(3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal (PubChem CID 125477130) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is (3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal.

Molecular Properties

Compound Name(3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal
PubChem CID125477130
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name(3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal
SMILESCC(C)(C=O)[C@@H](C[N+](=O)[O-])c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O5/c1-12(2,8-15)10(7-13(16)17)9-5-3-4-6-11(9)14(18)19/h3-6,8,10H,7H2,1-2H3/t10-/m0/s1
InChIKeyLEKAJNMCKGVSMS-JTQLQIEISA-N
XLogP2.18
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(2-bromophenyl)-2,2-dimethyl-4-nitrobutanal
CID 75237476
(4S)-5-methyl-5-nitro-4-(2-nitrophenyl)hexan-2-one
CID 66573696
(1R)-2,2-dimethyl-1-(2-nitrophenyl)propan-1-amine
CID 131529509
(2S)-2-bromo-2-(2-nitrophenyl)acetaldehyde
CID 138680871
(3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propan-1-ol
CID 171245634
N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 43147503
1-(dibromomethyl)-2-nitrobenzene
CID 11066341
[(2R)-3-methyl-1,3-dinitrobutan-2-yl]benzene
CID 101422340
(1S)-1-(2-nitrophenyl)propane-1,3-diamine;hydrochloride
CID 171217794
(3S)-2,2-dimethyl-4-nitro-3-phosphanylbutanal
CID 148966515
1-methylsulfonyl-N-[1-(2-nitrophenyl)ethyl]propan-2-amine
CID 64629572
1-(2-nitrophenyl)propane-1,2-diol
CID 10943439

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal?
The IUPAC name of (3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal (CID 125477130) is (3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal.
What is the SMILES notation for (3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal?
The canonical SMILES for (3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal is CC(C)(C=O)[C@@H](C[N+](=O)[O-])c1ccccc1[N+](=O)[O-].
What is the InChIKey of (3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal?
The InChIKey is LEKAJNMCKGVSMS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14N2O5/c1-12(2,8-15)10(7-13(16)17)9-5-3-4-6-11(9)14(18)19/h3-6,8,10H,7H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal?
(3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal has a molecular weight of 266.25 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-dimethyl-4-nitro-3-(2-nitrophenyl)butanal is sourced from PubChem (CID 125477130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).