2-methyl-3-(nitromethyl)pentanal

C7H13NO3 — CID 141281330

IUPAC2-methyl-3-(nitromethyl)pentanal
SMILESCCC(C[N+](=O)[O-])C(C)C=O
InChIInChI=1S/C7H13NO3/c1-3-7(4-8(10)11)6(2)5-9/h5-7H,3-4H2,1-2H3
InChIKeyOWBLPLDAPDAXJE-UHFFFAOYSA-N
MW159.19 g/mol
LogP1.12
Rot. Bonds5

About 2-methyl-3-(nitromethyl)pentanal

2-methyl-3-(nitromethyl)pentanal (PubChem CID 141281330) has the molecular formula C7H13NO3 and a molecular weight of 159.19 g/mol. Its IUPAC name is 2-methyl-3-(nitromethyl)pentanal.

Molecular Properties

Compound Name2-methyl-3-(nitromethyl)pentanal
PubChem CID141281330
Molecular FormulaC7H13NO3
Molecular Weight159.19 g/mol
Exact Mass159.09
IUPAC Name2-methyl-3-(nitromethyl)pentanal
SMILESCCC(C[N+](=O)[O-])C(C)C=O
InChIInChI=1S/C7H13NO3/c1-3-7(4-8(10)11)6(2)5-9/h5-7H,3-4H2,1-2H3
InChIKeyOWBLPLDAPDAXJE-UHFFFAOYSA-N
XLogP1.12
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
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
5-Methyl-3-(nitromethyl)hexanal
CID 74350093
4-Methyl-3-(nitromethyl)pentanal
CID 78137767
3-(Nitromethyl)heptanal
CID 135060281
3-Methyl-4-nitro-butyraldehyde
CID 11593440
2-Methyl-4-nitrobutanal
CID 72258078
3-(1-Nitroethyl)hexanal
CID 140009592
(3S)-3-methyl-4-nitrobutanal
CID 29928792
(2S)-2-ethyl-5-methyl-3-(nitromethyl)hexanal
CID 134857131
3-(Nitromethyl)hexanal
CID 134999747
(2S,3S)-2-ethyl-5-methyl-3-(nitromethyl)hexanal
CID 135054968
3-(Nitromethyl)pentanal
CID 135059932

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(nitromethyl)pentanal?
The IUPAC name of 2-methyl-3-(nitromethyl)pentanal (CID 141281330) is 2-methyl-3-(nitromethyl)pentanal.
What is the SMILES notation for 2-methyl-3-(nitromethyl)pentanal?
The canonical SMILES for 2-methyl-3-(nitromethyl)pentanal is CCC(C[N+](=O)[O-])C(C)C=O.
What is the InChIKey of 2-methyl-3-(nitromethyl)pentanal?
The InChIKey is OWBLPLDAPDAXJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-7(4-8(10)11)6(2)5-9/h5-7H,3-4H2,1-2H3.
What are the key properties of 2-methyl-3-(nitromethyl)pentanal?
2-methyl-3-(nitromethyl)pentanal has a molecular weight of 159.19 g/mol, XLogP of 1.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(nitromethyl)pentanal is sourced from PubChem (CID 141281330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).