(2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal

C11H21NO3 — CID 135080880

IUPAC(2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal
SMILESCC(C)[C@@H](C=O)[C@H](C[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C11H21NO3/c1-8(2)9(7-13)10(6-12(14)15)11(3,4)5/h7-10H,6H2,1-5H3/t9-,10+/m1/s1
InChIKeyQXPBJAIGUFRIIF-ZJUUUORDSA-N
MW215.29 g/mol
LogP2.40
Rot. Bonds5

About (2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal

(2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal (PubChem CID 135080880) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is (2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal.

Molecular Properties

Compound Name(2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal
PubChem CID135080880
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name(2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal
SMILESCC(C)[C@@H](C=O)[C@H](C[N+](=O)[O-])C(C)(C)C
InChIInChI=1S/C11H21NO3/c1-8(2)9(7-13)10(6-12(14)15)11(3,4)5/h7-10H,6H2,1-5H3/t9-,10+/m1/s1
InChIKeyQXPBJAIGUFRIIF-ZJUUUORDSA-N
XLogP2.40
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 52.40
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

5-Methyl-3-(nitromethyl)hexanal
CID 74350093
4-Methyl-3-(nitromethyl)pentanal
CID 78137767
3-(Nitromethyl)heptanal
CID 135060281
3-(1-Nitroethyl)hexanal
CID 140009592
(2R)-2-[(2R)-1-nitropentan-2-yl]octanal
CID 101500268
(2R)-2-[(2R)-1-nitropentan-2-yl]decanal
CID 101500269
(2R)-2-[(2R)-1-nitrohexan-2-yl]decanal
CID 101500272
trans-(1S,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 102478013
cis-(1S,2R)-1-butyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 102478014
cis-(1R,2R)-2-(nitromethyl)-1-propan-2-ylcyclopentane-1-carbaldehyde
CID 102478015
cis-(1S,2R)-2-(nitromethyl)-1-propylcyclopentane-1-carbaldehyde
CID 102478016
cis-(1R,2R)-1-methyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 131539240

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal?
The IUPAC name of (2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal (CID 135080880) is (2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal.
What is the SMILES notation for (2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal?
The canonical SMILES for (2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal is CC(C)[C@@H](C=O)[C@H](C[N+](=O)[O-])C(C)(C)C.
What is the InChIKey of (2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal?
The InChIKey is QXPBJAIGUFRIIF-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8(2)9(7-13)10(6-12(14)15)11(3,4)5/h7-10H,6H2,1-5H3/t9-,10+/m1/s1.
What are the key properties of (2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal?
(2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal has a molecular weight of 215.29 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-4,4-dimethyl-3-(nitromethyl)-2-propan-2-ylpentanal is sourced from PubChem (CID 135080880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).