3-(nitromethyl)-2-propylheptanal

C11H21NO3 — CID 135056958

IUPAC3-(nitromethyl)-2-propylheptanal
SMILESCCCCC(C[N+](=O)[O-])C(C=O)CCC
InChIInChI=1S/C11H21NO3/c1-3-5-7-10(8-12(14)15)11(9-13)6-4-2/h9-11H,3-8H2,1-2H3
InChIKeyUGFYTCFMQQBLIO-UHFFFAOYSA-N
MW215.29 g/mol
LogP2.68
Rot. Bonds9

About 3-(nitromethyl)-2-propylheptanal

3-(nitromethyl)-2-propylheptanal (PubChem CID 135056958) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is 3-(nitromethyl)-2-propylheptanal.

Molecular Properties

Compound Name3-(nitromethyl)-2-propylheptanal
PubChem CID135056958
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC Name3-(nitromethyl)-2-propylheptanal
SMILESCCCCC(C[N+](=O)[O-])C(C=O)CCC
InChIInChI=1S/C11H21NO3/c1-3-5-7-10(8-12(14)15)11(9-13)6-4-2/h9-11H,3-8H2,1-2H3
InChIKeyUGFYTCFMQQBLIO-UHFFFAOYSA-N
XLogP2.68
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 52.68
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
(2R,3R)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 12164845
(2S,3S)-3-cyclohexyl-2-methyl-4-nitrobutanal
CID 58500190
5-Methyl-3-(nitromethyl)hexanal
CID 74350093
3-(Nitromethyl)heptanal
CID 135060281
3-(1-Nitroethyl)hexanal
CID 140009592
(1S)-2,2-dimethyl-1-(2-nitroethyl)cyclopentane-1-carbaldehyde
CID 11183236
(2S)-2-[(2S)-3-methyl-1-nitrobutan-2-yl]cyclohexan-1-one
CID 11715467
cis-(1S,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105413
trans-(1R,2R)-1-ethyl-2-(nitromethyl)cyclopentane-1-carbaldehyde
CID 25105414
3-Nitromethyl-cyclododecanon
CID 85892149
(2R)-2-[(1R)-1-cyclohexyl-2-nitroethyl]pentanal
CID 101411601

Frequently Asked Questions

What is the IUPAC name of 3-(nitromethyl)-2-propylheptanal?
The IUPAC name of 3-(nitromethyl)-2-propylheptanal (CID 135056958) is 3-(nitromethyl)-2-propylheptanal.
What is the SMILES notation for 3-(nitromethyl)-2-propylheptanal?
The canonical SMILES for 3-(nitromethyl)-2-propylheptanal is CCCCC(C[N+](=O)[O-])C(C=O)CCC.
What is the InChIKey of 3-(nitromethyl)-2-propylheptanal?
The InChIKey is UGFYTCFMQQBLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-3-5-7-10(8-12(14)15)11(9-13)6-4-2/h9-11H,3-8H2,1-2H3.
What are the key properties of 3-(nitromethyl)-2-propylheptanal?
3-(nitromethyl)-2-propylheptanal has a molecular weight of 215.29 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(nitromethyl)-2-propylheptanal is sourced from PubChem (CID 135056958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).