(2E,4Z)-4-(nitromethyl)octa-2,4-dienal

C9H13NO3 — CID 88893184

IUPAC(2E,4Z)-4-(nitromethyl)octa-2,4-dienal
SMILESCCC/C=C(/C=C/C=O)C[N+](=O)[O-]
InChIInChI=1S/C9H13NO3/c1-2-3-5-9(6-4-7-11)8-10(12)13/h4-7H,2-3,8H2,1H3/b6-4+,9-5-
InChIKeySONRELRLTAZVED-FBTALVJDSA-N
MW183.21 g/mol
LogP1.74
Rot. Bonds6

About (2E,4Z)-4-(nitromethyl)octa-2,4-dienal

(2E,4Z)-4-(nitromethyl)octa-2,4-dienal (PubChem CID 88893184) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is (2E,4Z)-4-(nitromethyl)octa-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-4-(nitromethyl)octa-2,4-dienal
PubChem CID88893184
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name(2E,4Z)-4-(nitromethyl)octa-2,4-dienal
SMILESCCC/C=C(/C=C/C=O)C[N+](=O)[O-]
InChIInChI=1S/C9H13NO3/c1-2-3-5-9(6-4-7-11)8-10(12)13/h4-7H,2-3,8H2,1H3/b6-4+,9-5-
InChIKeySONRELRLTAZVED-FBTALVJDSA-N
XLogP1.74
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-5-nitronona-3,5-diene
CID 163823768
(E)-4-nitrooct-4-ene
CID 6507983
(E)-hex-2-enal
CID 158800846
ethane;ethene;(E)-3-nitrohept-3-ene
CID 143326374
(3E)-2-chloro-3-nitrohepta-1,3-diene
CID 163594264
pent-1-ene nitrate
CID 18787917
(4E)-octa-2,4-dienal
CID 175603405
2-heptyldodec-2-enal;hex-2-enal
CID 88679178
2-(2-formylhex-2-enoxymethoxymethoxymethyl)hex-2-enal
CID 175166910
(NE)-N-(1-nitropentan-2-ylidene)hydroxylamine
CID 88790874
(E)-4-bromo-2-methyl-1-nitrobut-2-ene
CID 88778707
1-nitro(113C)ethane
CID 71309579

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-(nitromethyl)octa-2,4-dienal?
The IUPAC name of (2E,4Z)-4-(nitromethyl)octa-2,4-dienal (CID 88893184) is (2E,4Z)-4-(nitromethyl)octa-2,4-dienal.
What is the SMILES notation for (2E,4Z)-4-(nitromethyl)octa-2,4-dienal?
The canonical SMILES for (2E,4Z)-4-(nitromethyl)octa-2,4-dienal is CCC/C=C(/C=C/C=O)C[N+](=O)[O-].
What is the InChIKey of (2E,4Z)-4-(nitromethyl)octa-2,4-dienal?
The InChIKey is SONRELRLTAZVED-FBTALVJDSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-3-5-9(6-4-7-11)8-10(12)13/h4-7H,2-3,8H2,1H3/b6-4+,9-5-.
What are the key properties of (2E,4Z)-4-(nitromethyl)octa-2,4-dienal?
(2E,4Z)-4-(nitromethyl)octa-2,4-dienal has a molecular weight of 183.21 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-(nitromethyl)octa-2,4-dienal is sourced from PubChem (CID 88893184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).