2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole

C14H14N2O2 — CID 145381534

IUPAC2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole
SMILESC=C/C=C(\C=C/C(=C)[N+](=O)[O-])n1cccc1C=C
InChIInChI=1S/C14H14N2O2/c1-4-7-14(10-9-12(3)16(17)18)15-11-6-8-13(15)5-2/h4-11H,1-3H2/b10-9-,14-7+
InChIKeyOHTZLVDXFQCNAF-YNGKKNEWSA-N
MW242.28 g/mol
LogP3.50
Rot. Bonds6

About 2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole

2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole (PubChem CID 145381534) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole.

Molecular Properties

Compound Name2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole
PubChem CID145381534
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole
SMILESC=C/C=C(\C=C/C(=C)[N+](=O)[O-])n1cccc1C=C
InChIInChI=1S/C14H14N2O2/c1-4-7-14(10-9-12(3)16(17)18)15-11-6-8-13(15)5-2/h4-11H,1-3H2/b10-9-,14-7+
InChIKeyOHTZLVDXFQCNAF-YNGKKNEWSA-N
XLogP3.50
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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)-2-chloro-5-nitrohexa-1,3,5-triene
CID 143594332
(1E,3Z,5E)-N-methyl-N-[(1E)-1-(2-methylphenyl)buta-1,3-dienyl]-5-nitrohepta-1,3,5-trien-1-amine
CID 143685051
2-nitrobuta-1,3-diene
CID 12591973
1-tert-butyl-2-ethenylpyrrole
CID 45088224
ethane;(3E,5Z)-4-nitrohepta-1,3,5-triene
CID 142929729
(3E,5E)-5-nitroocta-1,3,5,7-tetraen-3-amine
CID 145241046
N'-[N-(3-fluoro-4-pyridinyl)-C-[(1E)-3-nitrobuta-1,3-dienyl]carbonimidoyl]carbamimidoyl chloride
CID 126499594
(E)-1-(2-nitrophenyl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-en-1-one
CID 19561006
1-methyl-2-nitrobenzene;prop-2-enoic acid
CID 159952950
1-[(3E)-hexa-1,3,5-trien-3-yl]-5-methylpyridin-2-one
CID 162436643
4-[(2E)-4-nitropenta-2,4-dien-2-yl]pyridine
CID 126583837
1-[(2E)-2-ethenylpenta-2,4-dienyl]-2,3-dihydroindole;nitromethane
CID 145056470

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole?
The IUPAC name of 2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole (CID 145381534) is 2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole.
What is the SMILES notation for 2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole?
The canonical SMILES for 2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole is C=C/C=C(\C=C/C(=C)[N+](=O)[O-])n1cccc1C=C.
What is the InChIKey of 2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole?
The InChIKey is OHTZLVDXFQCNAF-YNGKKNEWSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-4-7-14(10-9-12(3)16(17)18)15-11-6-8-13(15)5-2/h4-11H,1-3H2/b10-9-,14-7+.
What are the key properties of 2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole?
2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole has a molecular weight of 242.28 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenyl-1-[(3E,5Z)-7-nitroocta-1,3,5,7-tetraen-4-yl]pyrrole is sourced from PubChem (CID 145381534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).