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

C13H11INO- — CID 138976908

IUPAC(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate
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/p-1/b13-11+
InChIKeyGEPWKXYUUBXNRS-ACCUITESSA-M
MW324.14 g/mol
LogP2.58
Rot. Bonds2

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

(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate (PubChem CID 138976908) has the molecular formula C13H11INO- and a molecular weight of 324.14 g/mol. Its IUPAC name is (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate.

Molecular Properties

Compound Name(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate
PubChem CID138976908
Molecular FormulaC13H11INO-
Molecular Weight324.14 g/mol
Exact Mass323.99
IUPAC Name(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate
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/p-1/b13-11+
InChIKeyGEPWKXYUUBXNRS-ACCUITESSA-M
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 52.58
H-Bond Donors ≤ 50
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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Related Compounds

(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanol
CID 138976909
1,3-dimethyl-1,3-diphenylselenourea
CID 12787621
1-amino-1-fluoro-3-methyl-3-phenylthiourea
CID 90202966
1,3-dimethyl-1-phenyl-3-sulfanylurea
CID 88793984
N-methyl-N-[methyl(phenyl)carbamoyl]acetamide
CID 59917803
N-methyl-N-[(Z)-4-methylpent-2-en-3-yl]aniline
CID 135253845
1-fluoro-3-methyl-3-phenyl-1-(phenylsulfanylmethyl)urea
CID 88847482
N-[(E)-1-chloro-2-phenylethenyl]-N-methylaniline
CID 132574216
N,N-dimethylaniline;methanol
CID 143205399
N-methyl-3-methylsulfinyl-2-oxo-N-phenylpropanamide
CID 67934288
N-[1-(benzotriazol-2-yl)-2-methylprop-1-enyl]-N-methylaniline
CID 3804113
N,3-dimethyl-2-methylidene-N-phenylbut-3-enamide
CID 89087492

Frequently Asked Questions

What is the IUPAC name of (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate?
The IUPAC name of (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate (CID 138976908) is (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate.
What is the SMILES notation for (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate?
The canonical SMILES for (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate is CN(/C([O-])=C1/C=CC=C1I)c1ccccc1.
What is the InChIKey of (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate?
The InChIKey is GEPWKXYUUBXNRS-ACCUITESSA-M. 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/p-1/b13-11+.
What are the key properties of (E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate?
(E)-(2-iodocyclopenta-2,4-dien-1-ylidene)-(N-methylanilino)methanolate has a molecular weight of 324.14 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 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)methanolate is sourced from PubChem (CID 138976908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).