(2S)-3-methyl-2-(nitromethyl)butanal

C6H11NO3 — CID 11768701

IUPAC(2S)-3-methyl-2-(nitromethyl)butanal
SMILESCC(C)[C@H](C=O)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-5(2)6(4-8)3-7(9)10/h4-6H,3H2,1-2H3/t6-/m0/s1
InChIKeyPLJXXNBFGJWTAK-LURJTMIESA-N
MW145.16 g/mol
LogP0.73
Rot. Bonds4

About (2S)-3-methyl-2-(nitromethyl)butanal

(2S)-3-methyl-2-(nitromethyl)butanal (PubChem CID 11768701) has the molecular formula C6H11NO3 and a molecular weight of 145.16 g/mol. Its IUPAC name is (2S)-3-methyl-2-(nitromethyl)butanal.

Molecular Properties

Compound Name(2S)-3-methyl-2-(nitromethyl)butanal
PubChem CID11768701
Molecular FormulaC6H11NO3
Molecular Weight145.16 g/mol
Exact Mass145.07
IUPAC Name(2S)-3-methyl-2-(nitromethyl)butanal
SMILESCC(C)[C@H](C=O)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO3/c1-5(2)6(4-8)3-7(9)10/h4-6H,3H2,1-2H3/t6-/m0/s1
InChIKeyPLJXXNBFGJWTAK-LURJTMIESA-N
XLogP0.73
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.16
LogP ≤ 50.73
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'}

Analyze (2S)-3-methyl-2-(nitromethyl)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-methyl-4-nitrobutanal
CID 29928794
4-Methyl-3-(nitromethyl)pentanal
CID 78137767
3-Methyl-4-nitro-butyraldehyde
CID 11593440
2-Methyl-4-nitrobutanal
CID 72258078
(3S)-3-methyl-4-nitrobutanal
CID 29928792
3-(Nitromethyl)pentanal
CID 135059932
(3R)-4-methyl-3-(nitromethyl)pentanal
CID 164671863
(2S)-3,3-dimethyl-2-(nitromethyl)butanal
CID 15264859
2-Methyl-3-nitropropanal
CID 18672030
3,3-Dimethyl-4-nitrobutanal
CID 21556900
(2S)-3-methyl-2-(2-nitroethyl)butanal
CID 57922331
(2R)-2-methyl-4-nitrobutanal
CID 59336238

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-(nitromethyl)butanal?
The IUPAC name of (2S)-3-methyl-2-(nitromethyl)butanal (CID 11768701) is (2S)-3-methyl-2-(nitromethyl)butanal.
What is the SMILES notation for (2S)-3-methyl-2-(nitromethyl)butanal?
The canonical SMILES for (2S)-3-methyl-2-(nitromethyl)butanal is CC(C)[C@H](C=O)C[N+](=O)[O-].
What is the InChIKey of (2S)-3-methyl-2-(nitromethyl)butanal?
The InChIKey is PLJXXNBFGJWTAK-LURJTMIESA-N. The full InChI is InChI=1S/C6H11NO3/c1-5(2)6(4-8)3-7(9)10/h4-6H,3H2,1-2H3/t6-/m0/s1.
What are the key properties of (2S)-3-methyl-2-(nitromethyl)butanal?
(2S)-3-methyl-2-(nitromethyl)butanal has a molecular weight of 145.16 g/mol, XLogP of 0.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-(nitromethyl)butanal is sourced from PubChem (CID 11768701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).