3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate

C14H18N2O4 — CID 157269931

IUPAC3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C)c[nH]1.Cc1c[nH]c(C(=O)O)c1C
InChIInChI=1S/2C7H9NO2/c1-5-3-6(8-4-5)7(9)10-2;1-4-3-8-6(5(4)2)7(9)10/h3-4,8H,1-2H3;3,8H,1-2H3,(H,9,10)
InChIKeyAYKMTQWWDRIVMQ-UHFFFAOYSA-N
MW278.31 g/mol
LogP2.44
Rot. Bonds2

About 3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate

3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate (PubChem CID 157269931) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate
PubChem CID157269931
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(C)c[nH]1.Cc1c[nH]c(C(=O)O)c1C
InChIInChI=1S/2C7H9NO2/c1-5-3-6(8-4-5)7(9)10-2;1-4-3-8-6(5(4)2)7(9)10/h3-4,8H,1-2H3;3,8H,1-2H3,(H,9,10)
InChIKeyAYKMTQWWDRIVMQ-UHFFFAOYSA-N
XLogP2.44
TPSA95.18 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of 3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate (CID 157269931) is 3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for 3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for 3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate is COC(=O)c1cc(C)c[nH]1.Cc1c[nH]c(C(=O)O)c1C.
What is the InChIKey of 3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is AYKMTQWWDRIVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H9NO2/c1-5-3-6(8-4-5)7(9)10-2;1-4-3-8-6(5(4)2)7(9)10/h3-4,8H,1-2H3;3,8H,1-2H3,(H,9,10).
What are the key properties of 3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate?
3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 278.31 g/mol, XLogP of 2.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1H-pyrrole-2-carboxylic acid;methyl 4-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 157269931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).