1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid

C12H17NO4 — CID 174724307

IUPAC1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)NC1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C12H17NO4/c1-7(2)13-9-8(10(14)15)5-4-6-12(9,3)11(16)17/h4-7,9,13H,1-3H3,(H,14,15)(H,16,17)
InChIKeyXZCCGLPALDUGCG-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.02
Rot. Bonds4

About 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid

1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 174724307) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID174724307
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCC(C)NC1C(C(=O)O)=CC=CC1(C)C(=O)O
InChIInChI=1S/C12H17NO4/c1-7(2)13-9-8(10(14)15)5-4-6-12(9,3)11(16)17/h4-7,9,13H,1-3H3,(H,14,15)(H,16,17)
InChIKeyXZCCGLPALDUGCG-UHFFFAOYSA-N
XLogP1.02
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid;1-oxo-2H-isoquinoline-4-carboxylic acid
CID 174724306
2-(cyclopropylmethylamino)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 159389661
2-methoxy-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 158246523
2-(cyclopropylmethyl)-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 150331612
ethenylcyclopropane;2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174359930
2-methylcyclohexa-3,5-diene-1,1,3-tricarboxylic acid
CID 151386105
2-fluoro-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid;1,1,2-trimethylsilinane
CID 174694788
1-hydroxy-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 174332346
2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151837594
5,5,6-triaminocyclohexa-1,3-diene-1-carboxylic acid
CID 141270377
2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161217397
1-(2-hydroxyethylamino)-2-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 172682763

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 174724307) is 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid is CC(C)NC1C(C(=O)O)=CC=CC1(C)C(=O)O.
What is the InChIKey of 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is XZCCGLPALDUGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-7(2)13-9-8(10(14)15)5-4-6-12(9,3)11(16)17/h4-7,9,13H,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.02, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(propan-2-ylamino)cyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 174724307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).