ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal

C9H15NO3 — CID 144649081

IUPACethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal
SMILESC/C=C\C(C=O)=C(/C)[N+](=O)[O-].CC
InChIInChI=1S/C7H9NO3.C2H6/c1-3-4-7(5-9)6(2)8(10)11;1-2/h3-5H,1-2H3;1-2H3/b4-3-,7-6-;
InChIKeyDCXUJFIEOKBHHS-VEMNVYRUSA-N
MW185.22 g/mol
LogP2.34
Rot. Bonds3

About ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal

ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal (PubChem CID 144649081) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal.

Molecular Properties

Compound Nameethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal
PubChem CID144649081
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal
SMILESC/C=C\C(C=O)=C(/C)[N+](=O)[O-].CC
InChIInChI=1S/C7H9NO3.C2H6/c1-3-4-7(5-9)6(2)8(10)11;1-2/h3-5H,1-2H3;1-2H3/b4-3-,7-6-;
InChIKeyDCXUJFIEOKBHHS-VEMNVYRUSA-N
XLogP2.34
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 52.34
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

(2Z,4E,6Z)-4-methyl-5-nitroocta-2,4,6-triene
CID 143769557
(2Z,4E)-3-nitrohexa-2,4-diene
CID 171376745
ethane;(2Z,4E,6Z)-4-nitroocta-2,4,6-triene
CID 143537704
ethane;ethene;(E)-2-nitrobut-2-ene;prop-1-ene
CID 143371812
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
(2Z,3Z,5Z)-2-(1-aminoethylidene)hepta-3,5-dienal
CID 145029008
(2Z,4E,6Z)-4,5-bis(ethenyl)octa-2,4,6-triene;ethane;propan-2-one
CID 144596817
(E)-3-nitrobut-2-en-2-amine
CID 15369481
ethane;N-[(3Z,5Z)-3-nitrohepta-1,3,5-trien-4-yl]acetamide
CID 143887807
ethane;(4Z)-2-methylhexa-2,4-diene;nitromethane
CID 142945468
(2Z,4Z,6E)-4,5-dimethylocta-2,4,6-triene;ethane
CID 143078832
ethane;methane;(E)-pent-3-en-2-one
CID 157296022

Frequently Asked Questions

What is the IUPAC name of ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal?
The IUPAC name of ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal (CID 144649081) is ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal.
What is the SMILES notation for ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal?
The canonical SMILES for ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal is C/C=C\C(C=O)=C(/C)[N+](=O)[O-].CC.
What is the InChIKey of ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal?
The InChIKey is DCXUJFIEOKBHHS-VEMNVYRUSA-N. The full InChI is InChI=1S/C7H9NO3.C2H6/c1-3-4-7(5-9)6(2)8(10)11;1-2/h3-5H,1-2H3;1-2H3/b4-3-,7-6-;.
What are the key properties of ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal?
ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal has a molecular weight of 185.22 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(Z,2Z)-2-(1-nitroethylidene)pent-3-enal is sourced from PubChem (CID 144649081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).