acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde

C9H13NO3 — CID 142153263

IUPACacetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCC(=O)O.Cc1c[nH]c(C=O)c1C
InChIInChI=1S/C7H9NO.C2H4O2/c1-5-3-8-7(4-9)6(5)2;1-2(3)4/h3-4,8H,1-2H3;1H3,(H,3,4)
InChIKeyDCRYUSBFQQYJFS-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.53
Rot. Bonds1

About acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde

acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde (PubChem CID 142153263) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Nameacetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde
PubChem CID142153263
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameacetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde
SMILESCC(=O)O.Cc1c[nH]c(C=O)c1C
InChIInChI=1S/C7H9NO.C2H4O2/c1-5-3-8-7(4-9)6(5)2;1-2(3)4/h3-4,8H,1-2H3;1H3,(H,3,4)
InChIKeyDCRYUSBFQQYJFS-UHFFFAOYSA-N
XLogP1.53
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-ethenyl-3,4-dimethyl-1H-pyrrole
CID 144990960
methyl 2-formyl-4-methyl-1H-pyrrole-3-carboxylate
CID 71365627
bis(3,4-dimethyl-1H-pyrrol-2-yl)methanone
CID 119030521
3-acetyl-4,5-dimethyl-1H-pyridin-2-one
CID 14841769
3-methyl-4-nitro-1H-pyrrole-2-carbaldehyde
CID 87813277
5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylic acid
CID 82408608
acetic acid;benzene-1,3,5-trithiol
CID 174608494
(5E)-5-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrol-2-one
CID 11298892
2-[(3,4-dimethyl-1H-pyrrol-2-yl)methylidene]-3,4-dimethylpyrrole
CID 603841
ethane;2,3,4-trimethyl-1H-pyrrole
CID 54386000
(2E,3Z)-3-ethylidene-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-1H-pyrrole
CID 88538217
acetic acid;formic acid;hydrogen peroxide
CID 172718921

Frequently Asked Questions

What is the IUPAC name of acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde (CID 142153263) is acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde is CC(=O)O.Cc1c[nH]c(C=O)c1C.
What is the InChIKey of acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is DCRYUSBFQQYJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO.C2H4O2/c1-5-3-8-7(4-9)6(5)2;1-2(3)4/h3-4,8H,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde?
acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 183.21 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3,4-dimethyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 142153263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).