3-(nitromethyl)hexanal

C7H13NO3 — CID 134999747

IUPAC3-(nitromethyl)hexanal
SMILESCCCC(CC=O)C[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-2-3-7(4-5-9)6-8(10)11/h5,7H,2-4,6H2,1H3
InChIKeySMXIANHTPRSPFW-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.27
Rot. Bonds6

About 3-(nitromethyl)hexanal

3-(nitromethyl)hexanal (PubChem CID 134999747) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 3-(nitromethyl)hexanal.

Molecular Properties

Compound Name3-(nitromethyl)hexanal
PubChem CID134999747
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name3-(nitromethyl)hexanal
SMILESCCCC(CC=O)C[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-2-3-7(4-5-9)6-8(10)11/h5,7H,2-4,6H2,1H3
InChIKeySMXIANHTPRSPFW-UHFFFAOYSA-N
XLogP1.27
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 51.27
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
(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)decanal
CID 135000557
(2S,3S)-2-ethyl-5-methyl-3-(nitromethyl)hexanal
CID 135054968
3-(Nitromethyl)-2-propylheptanal
CID 135056958

Frequently Asked Questions

What is the IUPAC name of 3-(nitromethyl)hexanal?
The IUPAC name of 3-(nitromethyl)hexanal (CID 134999747) is 3-(nitromethyl)hexanal.
What is the SMILES notation for 3-(nitromethyl)hexanal?
The canonical SMILES for 3-(nitromethyl)hexanal is CCCC(CC=O)C[N+](=O)[O-].
What is the InChIKey of 3-(nitromethyl)hexanal?
The InChIKey is SMXIANHTPRSPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-2-3-7(4-5-9)6-8(10)11/h5,7H,2-4,6H2,1H3.
What are the key properties of 3-(nitromethyl)hexanal?
3-(nitromethyl)hexanal has a molecular weight of 159.19 g/mol, XLogP of 1.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(nitromethyl)hexanal is sourced from PubChem (CID 134999747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).