1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine

C14H22INO7 — CID 162134214

IUPAC1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine
SMILESC1CCNC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.CO[I+2]([O-])[O-]
InChIInChI=1S/C9H10O4.C4H9N.CH3IO3/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-4-5-3-1;1-5-2(3)4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,1-4H2;1H3
InChIKeyZJBCIEJTEFWJCL-UHFFFAOYSA-N
MW443.23 g/mol
LogP-3.86
Rot. Bonds3

About 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine

1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine (PubChem CID 162134214) has the molecular formula C14H22INO7 and a molecular weight of 443.23 g/mol. Its IUPAC name is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine.

Molecular Properties

Compound Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine
PubChem CID162134214
Molecular FormulaC14H22INO7
Molecular Weight443.23 g/mol
Exact Mass443.04
IUPAC Name1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine
SMILESC1CCNC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.CO[I+2]([O-])[O-]
InChIInChI=1S/C9H10O4.C4H9N.CH3IO3/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-4-5-3-1;1-5-2(3)4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,1-4H2;1H3
InChIKeyZJBCIEJTEFWJCL-UHFFFAOYSA-N
XLogP-3.86
TPSA141.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.23
LogP ≤ 5-3.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(Tert-butylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150065158
5-[2-(Ethylamino)ethyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150559813
N-ethylpropan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157116438
1-Ethoxy-1-(propylamino)butan-1-ol;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 157721343
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;propan-1-amine
CID 158317161
1-Hexylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159239823
1-Methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;piperazine
CID 159382495
1-Butylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159874375
Ethanamine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 160219377
Butan-1-amine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 160482944
1-Heptylpyrrolidine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 160921351
1-Butylpiperazine;1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161142287

Frequently Asked Questions

What is the IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine?
The IUPAC name of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine (CID 162134214) is 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine.
What is the SMILES notation for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine?
The canonical SMILES for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine is C1CCNC1.CC1(C(=O)O)C=CC=C(C(=O)O)C1.CO[I+2]([O-])[O-].
What is the InChIKey of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine?
The InChIKey is ZJBCIEJTEFWJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4.C4H9N.CH3IO3/c1-9(8(12)13)4-2-3-6(5-9)7(10)11;1-2-4-5-3-1;1-5-2(3)4/h2-4H,5H2,1H3,(H,10,11)(H,12,13);5H,1-4H2;1H3.
What are the key properties of 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine?
1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine has a molecular weight of 443.23 g/mol, XLogP of -3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;methyl iodate;pyrrolidine is sourced from PubChem (CID 162134214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).