4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate

C10H11NO4-2 — CID 75492666

IUPAC4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCC1(C(=O)[O-])C=CC(N)=CC1(C)C(=O)[O-]
InChIInChI=1S/C10H13NO4/c1-9(7(12)13)4-3-6(11)5-10(9,2)8(14)15/h3-5H,11H2,1-2H3,(H,12,13)(H,14,15)/p-2
InChIKeyQCKVEVPISQSMQP-UHFFFAOYSA-L
MW209.20 g/mol
LogP-2.09
Rot. Bonds2

About 4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate

4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate (PubChem CID 75492666) has the molecular formula C10H11NO4-2 and a molecular weight of 209.20 g/mol. Its IUPAC name is 4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate.

Molecular Properties

Compound Name4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate
PubChem CID75492666
Molecular FormulaC10H11NO4-2
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate
SMILESCC1(C(=O)[O-])C=CC(N)=CC1(C)C(=O)[O-]
InChIInChI=1S/C10H13NO4/c1-9(7(12)13)4-3-6(11)5-10(9,2)8(14)15/h3-5H,11H2,1-2H3,(H,12,13)(H,14,15)/p-2
InChIKeyQCKVEVPISQSMQP-UHFFFAOYSA-L
XLogP-2.09
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 5-2.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate?
The IUPAC name of 4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate (CID 75492666) is 4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate.
What is the SMILES notation for 4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate?
The canonical SMILES for 4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate is CC1(C(=O)[O-])C=CC(N)=CC1(C)C(=O)[O-].
What is the InChIKey of 4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate?
The InChIKey is QCKVEVPISQSMQP-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H13NO4/c1-9(7(12)13)4-3-6(11)5-10(9,2)8(14)15/h3-5H,11H2,1-2H3,(H,12,13)(H,14,15)/p-2.
What are the key properties of 4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate?
4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate has a molecular weight of 209.20 g/mol, XLogP of -2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylate is sourced from PubChem (CID 75492666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).