methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate

C9H10INO2 — CID 167223562

IUPACmethyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C(\I)[C@@H]1C=C(C(=O)OC)C=CC1
InChIInChI=1S/C9H10INO2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2,4-6,11H,3H2,1H3/b11-8-/t6-/m0/s1
InChIKeyZZMKKBXYCMTUSH-ZMOUMYSOSA-N
MW291.09 g/mol
LogP2.07
Rot. Bonds2

About methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate

methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 167223562) has the molecular formula C9H10INO2 and a molecular weight of 291.09 g/mol. Its IUPAC name is methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate
PubChem CID167223562
Molecular FormulaC9H10INO2
Molecular Weight291.09 g/mol
Exact Mass290.98
IUPAC Namemethyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate
SMILES[H]/N=C(\I)[C@@H]1C=C(C(=O)OC)C=CC1
InChIInChI=1S/C9H10INO2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2,4-6,11H,3H2,1H3/b11-8-/t6-/m0/s1
InChIKeyZZMKKBXYCMTUSH-ZMOUMYSOSA-N
XLogP2.07
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate (CID 167223562) is methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate is [H]/N=C(\I)[C@@H]1C=C(C(=O)OC)C=CC1.
What is the InChIKey of methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is ZZMKKBXYCMTUSH-ZMOUMYSOSA-N. The full InChI is InChI=1S/C9H10INO2/c1-13-9(12)7-4-2-3-6(5-7)8(10)11/h2,4-6,11H,3H2,1H3/b11-8-/t6-/m0/s1.
What are the key properties of methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate?
methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 291.09 g/mol, XLogP of 2.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-carbonimidiodidoylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 167223562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).