(1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid

C10H13NO4 — CID 98049198

IUPAC(1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)C=C(N)C=C[C@]1(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)/t9-,10+/m1/s1
InChIKeyQCKVEVPISQSMQP-ZJUUUORDSA-N
MW211.22 g/mol
LogP0.58
Rot. Bonds2

About (1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid

(1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 98049198) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID98049198
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC[C@@]1(C(=O)O)C=C(N)C=C[C@]1(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)/t9-,10+/m1/s1
InChIKeyQCKVEVPISQSMQP-ZJUUUORDSA-N
XLogP0.58
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of (1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 98049198) is (1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for (1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for (1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid is C[C@@]1(C(=O)O)C=C(N)C=C[C@]1(C)C(=O)O.
What is the InChIKey of (1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is QCKVEVPISQSMQP-ZJUUUORDSA-N. 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)/t9-,10+/m1/s1.
What are the key properties of (1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
(1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 211.22 g/mol, XLogP of 0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-4-amino-1,2-dimethylcyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 98049198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).