3-(2-nitropropan-2-yl)hexanal

C9H17NO3 — CID 24977937

IUPAC3-(2-nitropropan-2-yl)hexanal
SMILESCCCC(CC=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C9H17NO3/c1-4-5-8(6-7-11)9(2,3)10(12)13/h7-8H,4-6H2,1-3H3
InChIKeyFDKVWZKSBDEDBY-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.05
Rot. Bonds6

About 3-(2-nitropropan-2-yl)hexanal

3-(2-nitropropan-2-yl)hexanal (PubChem CID 24977937) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(2-nitropropan-2-yl)hexanal.

Molecular Properties

Compound Name3-(2-nitropropan-2-yl)hexanal
PubChem CID24977937
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-(2-nitropropan-2-yl)hexanal
SMILESCCCC(CC=O)C(C)(C)[N+](=O)[O-]
InChIInChI=1S/C9H17NO3/c1-4-5-8(6-7-11)9(2,3)10(12)13/h7-8H,4-6H2,1-3H3
InChIKeyFDKVWZKSBDEDBY-UHFFFAOYSA-N
XLogP2.05
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.05
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

4-Methyl-4-nitrooctanal
CID 44460643
4-Nitro-4-propylheptanal
CID 44460644
5-Methyl-3-(nitromethyl)hexanal
CID 74350093
2,5-Dimethyl-5-nitrohexanal
CID 85652357
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
(2S)-2-ethyl-5-methyl-3-(nitromethyl)hexanal
CID 134857131
(2S)-2-ethyl-3-(nitromethyl)nonanal
CID 134964712
(2S,3R)-2-methyl-3-(nitromethyl)heptanal
CID 134999623
3-(Nitromethyl)hexanal
CID 134999747
(2S,3S)-2-ethyl-5-methyl-3-(nitromethyl)hexanal
CID 135054968

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitropropan-2-yl)hexanal?
The IUPAC name of 3-(2-nitropropan-2-yl)hexanal (CID 24977937) is 3-(2-nitropropan-2-yl)hexanal.
What is the SMILES notation for 3-(2-nitropropan-2-yl)hexanal?
The canonical SMILES for 3-(2-nitropropan-2-yl)hexanal is CCCC(CC=O)C(C)(C)[N+](=O)[O-].
What is the InChIKey of 3-(2-nitropropan-2-yl)hexanal?
The InChIKey is FDKVWZKSBDEDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-4-5-8(6-7-11)9(2,3)10(12)13/h7-8H,4-6H2,1-3H3.
What are the key properties of 3-(2-nitropropan-2-yl)hexanal?
3-(2-nitropropan-2-yl)hexanal has a molecular weight of 187.24 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitropropan-2-yl)hexanal is sourced from PubChem (CID 24977937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).