(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol

C13H12INO — CID 138976909

IUPAC(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol
SMILESCN(/C(O)=C1/C=CC=C1I)c1ccccc1
InChIInChI=1S/C13H12INO/c1-15(10-6-3-2-4-7-10)13(16)11-8-5-9-12(11)14/h2-9,16H,1H3/b13-11+
InChIKeyGEPWKXYUUBXNRS-ACCUITESSA-N
MW325.15 g/mol
LogP3.78
Rot. Bonds2

About (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol

(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol (PubChem CID 138976909) has the molecular formula C13H12INO and a molecular weight of 325.15 g/mol. Its IUPAC name is (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol.

Molecular Properties

Compound Name(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol
PubChem CID138976909
Molecular FormulaC13H12INO
Molecular Weight325.15 g/mol
Exact Mass325.00
IUPAC Name(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol
SMILESCN(/C(O)=C1/C=CC=C1I)c1ccccc1
InChIInChI=1S/C13H12INO/c1-15(10-6-3-2-4-7-10)13(16)11-8-5-9-12(11)14/h2-9,16H,1H3/b13-11+
InChIKeyGEPWKXYUUBXNRS-ACCUITESSA-N
XLogP3.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol?
The IUPAC name of (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol (CID 138976909) is (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol.
What is the SMILES notation for (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol?
The canonical SMILES for (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol is CN(/C(O)=C1/C=CC=C1I)c1ccccc1.
What is the InChIKey of (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol?
The InChIKey is GEPWKXYUUBXNRS-ACCUITESSA-N. The full InChI is InChI=1S/C13H12INO/c1-15(10-6-3-2-4-7-10)13(16)11-8-5-9-12(11)14/h2-9,16H,1H3/b13-11+.
What are the key properties of (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol?
(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol has a molecular weight of 325.15 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol is sourced from PubChem (CID 138976909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).