3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate

C9H9NO4-2 — CID 53411745

IUPAC3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate
SMILESCC1(C(=O)[O-])C=CC(C(=O)[O-])=CC1N
InChIInChI=1S/C9H11NO4/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10/h2-4,6H,10H2,1H3,(H,11,12)(H,13,14)/p-2
InChIKeyBJDIRCMGQJMEKR-UHFFFAOYSA-L
MW195.17 g/mol
LogP-2.68
Rot. Bonds2

About 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate

3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate (PubChem CID 53411745) has the molecular formula C9H9NO4-2 and a molecular weight of 195.17 g/mol. Its IUPAC name is 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate.

Molecular Properties

Compound Name3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate
PubChem CID53411745
Molecular FormulaC9H9NO4-2
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate
SMILESCC1(C(=O)[O-])C=CC(C(=O)[O-])=CC1N
InChIInChI=1S/C9H11NO4/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10/h2-4,6H,10H2,1H3,(H,11,12)(H,13,14)/p-2
InChIKeyBJDIRCMGQJMEKR-UHFFFAOYSA-L
XLogP-2.68
TPSA106.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate?
The IUPAC name of 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate (CID 53411745) is 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate.
What is the SMILES notation for 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate?
The canonical SMILES for 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate is CC1(C(=O)[O-])C=CC(C(=O)[O-])=CC1N.
What is the InChIKey of 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate?
The InChIKey is BJDIRCMGQJMEKR-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H11NO4/c1-9(8(13)14)3-2-5(7(11)12)4-6(9)10/h2-4,6H,10H2,1H3,(H,11,12)(H,13,14)/p-2.
What are the key properties of 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate?
3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate has a molecular weight of 195.17 g/mol, XLogP of -2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-methylcyclohexa-1,5-diene-1,4-dicarboxylate is sourced from PubChem (CID 53411745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).