4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one

C14H15IN4O2 — CID 161109212

IUPAC4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one
SMILESCC=C/C=C(\C)OCc1c(I)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C14H15IN4O2/c1-3-4-6-10(2)21-9-11-12(15)7-5-8-13(11)19-14(20)16-17-18-19/h3-8H,9H2,1-2H3,(H,16,18,20)/b4-3?,10-6+
InChIKeyKMBRPWJQHKWTNU-SQZOSTRESA-N
MW398.20 g/mol
LogP2.56
Rot. Bonds5

About 4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one

4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one (PubChem CID 161109212) has the molecular formula C14H15IN4O2 and a molecular weight of 398.20 g/mol. Its IUPAC name is 4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one
PubChem CID161109212
Molecular FormulaC14H15IN4O2
Molecular Weight398.20 g/mol
Exact Mass398.02
IUPAC Name4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one
SMILESCC=C/C=C(\C)OCc1c(I)cccc1-n1nn[nH]c1=O
InChIInChI=1S/C14H15IN4O2/c1-3-4-6-10(2)21-9-11-12(15)7-5-8-13(11)19-14(20)16-17-18-19/h3-8H,9H2,1-2H3,(H,16,18,20)/b4-3?,10-6+
InChIKeyKMBRPWJQHKWTNU-SQZOSTRESA-N
XLogP2.56
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.20
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one?
The IUPAC name of 4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one (CID 161109212) is 4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one.
What is the SMILES notation for 4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one?
The canonical SMILES for 4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one is CC=C/C=C(\C)OCc1c(I)cccc1-n1nn[nH]c1=O.
What is the InChIKey of 4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one?
The InChIKey is KMBRPWJQHKWTNU-SQZOSTRESA-N. The full InChI is InChI=1S/C14H15IN4O2/c1-3-4-6-10(2)21-9-11-12(15)7-5-8-13(11)19-14(20)16-17-18-19/h3-8H,9H2,1-2H3,(H,16,18,20)/b4-3?,10-6+.
What are the key properties of 4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one?
4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one has a molecular weight of 398.20 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2E)-hexa-2,4-dien-2-yl]oxymethyl]-3-iodophenyl]-1H-tetrazol-5-one is sourced from PubChem (CID 161109212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).