(2S)-3,3-dimethyl-2-(nitromethyl)butanal

C7H13NO3 — CID 15264859

IUPAC(2S)-3,3-dimethyl-2-(nitromethyl)butanal
SMILESCC(C)(C)[C@H](C=O)C[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-7(2,3)6(5-9)4-8(10)11/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyCYSFFLCLBMXRKH-LURJTMIESA-N
MW159.18 g/mol
LogP1.12
Rot. Bonds3

About (2S)-3,3-dimethyl-2-(nitromethyl)butanal

(2S)-3,3-dimethyl-2-(nitromethyl)butanal (PubChem CID 15264859) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-(nitromethyl)butanal.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-(nitromethyl)butanal
PubChem CID15264859
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(2S)-3,3-dimethyl-2-(nitromethyl)butanal
SMILESCC(C)(C)[C@H](C=O)C[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-7(2,3)6(5-9)4-8(10)11/h5-6H,4H2,1-3H3/t6-/m0/s1
InChIKeyCYSFFLCLBMXRKH-LURJTMIESA-N
XLogP1.12
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.12
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

(3R)-3-methyl-4-nitrobutanal
CID 29928794
3-Methyl-4-nitro-butyraldehyde
CID 11593440
2-Methyl-4-nitrobutanal
CID 72258078
(3S)-3-methyl-4-nitrobutanal
CID 29928792
(2S)-3-methyl-2-(nitromethyl)butanal
CID 11768701
3,3-Dimethyl-4-nitrobutanal
CID 21556900
(2R)-2-methyl-4-nitrobutanal
CID 59336238
2-(Nitromethyl)butanal
CID 88262728
(3S)-2,2,3-trimethyl-4-nitrobutanal
CID 88882119
(2S)-2-methyl-4-nitrobutanal
CID 88882132
2,2-Dimethyl-4-nitrobutanal
CID 88882133
(3R)-2,3-dimethyl-4-nitrobutanal
CID 89665126

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-(nitromethyl)butanal?
The IUPAC name of (2S)-3,3-dimethyl-2-(nitromethyl)butanal (CID 15264859) is (2S)-3,3-dimethyl-2-(nitromethyl)butanal.
What is the SMILES notation for (2S)-3,3-dimethyl-2-(nitromethyl)butanal?
The canonical SMILES for (2S)-3,3-dimethyl-2-(nitromethyl)butanal is CC(C)(C)[C@H](C=O)C[N+](=O)[O-].
What is the InChIKey of (2S)-3,3-dimethyl-2-(nitromethyl)butanal?
The InChIKey is CYSFFLCLBMXRKH-LURJTMIESA-N. The full InChI is InChI=1S/C7H13NO3/c1-7(2,3)6(5-9)4-8(10)11/h5-6H,4H2,1-3H3/t6-/m0/s1.
What are the key properties of (2S)-3,3-dimethyl-2-(nitromethyl)butanal?
(2S)-3,3-dimethyl-2-(nitromethyl)butanal has a molecular weight of 159.18 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-(nitromethyl)butanal is sourced from PubChem (CID 15264859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).