3-ethyl-5-nitropenta-1,3-diene

C7H10NO2+ — CID 135012788

IUPAC3-ethyl-5-nitropenta-1,3-diene
SMILESC=CC(=CC[N+](=O)[O-])C[CH2+]
InChIInChI=1S/C7H10NO2/c1-3-7(4-2)5-6-8(9)10/h3,5H,1-2,4,6H2/q+1
InChIKeyFJFAYXODFIWVHF-UHFFFAOYSA-N
MW140.16 g/mol
LogP1.60
Rot. Bonds4

About 3-ethyl-5-nitropenta-1,3-diene

3-ethyl-5-nitropenta-1,3-diene (PubChem CID 135012788) has the molecular formula C7H10NO2+ and a molecular weight of 140.16 g/mol. Its IUPAC name is 3-ethyl-5-nitropenta-1,3-diene.

Molecular Properties

Compound Name3-ethyl-5-nitropenta-1,3-diene
PubChem CID135012788
Molecular FormulaC7H10NO2+
Molecular Weight140.16 g/mol
Exact Mass140.07
IUPAC Name3-ethyl-5-nitropenta-1,3-diene
SMILESC=CC(=CC[N+](=O)[O-])C[CH2+]
InChIInChI=1S/C7H10NO2/c1-3-7(4-2)5-6-8(9)10/h3,5H,1-2,4,6H2/q+1
InChIKeyFJFAYXODFIWVHF-UHFFFAOYSA-N
XLogP1.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.16
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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)-3-methyl-5,7-dinitrohepta-1,3,5-triene
CID 142185753
1-nitrobut-3-en-2-one
CID 20617573
(3Z)-4-ethyl-2-nitrohexa-1,3,5-triene
CID 163953046
diethyl 2-(2-nitroethylidene)propanedioate
CID 174558606
(3E,5E)-3-(bromomethyl)-6-nitrohepta-1,3,5-triene
CID 87160514
sodium;prop-2-enoic acid;nitrate
CID 175070026
2-nitrobuta-1,3-diene
CID 12591973
1-[(Z)-2-ethenylbut-2-enyl]-2-methyl-4-nitrobenzene
CID 143415621
trimethyl(4-nitrobut-2-enyl)silane
CID 134975408
nitro prop-2-enoate
CID 22400648
hydroxylamine;prop-2-enyl nitrate
CID 173242040
(3E)-4-bromo-5-nitropenta-1,3-diene
CID 118219089

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-nitropenta-1,3-diene?
The IUPAC name of 3-ethyl-5-nitropenta-1,3-diene (CID 135012788) is 3-ethyl-5-nitropenta-1,3-diene.
What is the SMILES notation for 3-ethyl-5-nitropenta-1,3-diene?
The canonical SMILES for 3-ethyl-5-nitropenta-1,3-diene is C=CC(=CC[N+](=O)[O-])C[CH2+].
What is the InChIKey of 3-ethyl-5-nitropenta-1,3-diene?
The InChIKey is FJFAYXODFIWVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10NO2/c1-3-7(4-2)5-6-8(9)10/h3,5H,1-2,4,6H2/q+1.
What are the key properties of 3-ethyl-5-nitropenta-1,3-diene?
3-ethyl-5-nitropenta-1,3-diene has a molecular weight of 140.16 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-nitropenta-1,3-diene is sourced from PubChem (CID 135012788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).