fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate

C14H16FN3O2 — CID 143604968

IUPACfluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate
SMILES[H]/N=C/c1cc(C(=O)OF)[nH]c1NC/C(C=C)=C/C=C\C
InChIInChI=1S/C14H16FN3O2/c1-3-5-6-10(4-2)9-17-13-11(8-16)7-12(18-13)14(19)20-15/h3-8,16-18H,2,9H2,1H3/b5-3-,10-6+,16-8+
InChIKeyULQNMTCSYIQTHI-DAXVRHOKSA-N
MW277.30 g/mol
LogP3.15
Rot. Bonds7

About fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate

fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate (PubChem CID 143604968) has the molecular formula C14H16FN3O2 and a molecular weight of 277.30 g/mol. Its IUPAC name is fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namefluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate
PubChem CID143604968
Molecular FormulaC14H16FN3O2
Molecular Weight277.30 g/mol
Exact Mass277.12
IUPAC Namefluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate
SMILES[H]/N=C/c1cc(C(=O)OF)[nH]c1NC/C(C=C)=C/C=C\C
InChIInChI=1S/C14H16FN3O2/c1-3-5-6-10(4-2)9-17-13-11(8-16)7-12(18-13)14(19)20-15/h3-8,16-18H,2,9H2,1H3/b5-3-,10-6+,16-8+
InChIKeyULQNMTCSYIQTHI-DAXVRHOKSA-N
XLogP3.15
TPSA77.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate?
The IUPAC name of fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate (CID 143604968) is fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate is [H]/N=C/c1cc(C(=O)OF)[nH]c1NC/C(C=C)=C/C=C\C.
What is the InChIKey of fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate?
The InChIKey is ULQNMTCSYIQTHI-DAXVRHOKSA-N. The full InChI is InChI=1S/C14H16FN3O2/c1-3-5-6-10(4-2)9-17-13-11(8-16)7-12(18-13)14(19)20-15/h3-8,16-18H,2,9H2,1H3/b5-3-,10-6+,16-8+.
What are the key properties of fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate?
fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate has a molecular weight of 277.30 g/mol, XLogP of 3.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 5-[[(2E,4Z)-2-ethenylhexa-2,4-dienyl]amino]-4-methanimidoyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 143604968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).