5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

C12H17IN2O2 — CID 88960824

IUPAC5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=O)c(C)c1C(=O)NC(C)(C)CI
InChIInChI=1S/C12H17IN2O2/c1-7-9(5-16)14-8(2)10(7)11(17)15-12(3,4)6-13/h5,14H,6H2,1-4H3,(H,15,17)
InChIKeyMHZNCMZJCRGXSS-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.39
Rot. Bonds4

About 5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide

5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 88960824) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID88960824
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(C=O)c(C)c1C(=O)NC(C)(C)CI
InChIInChI=1S/C12H17IN2O2/c1-7-9(5-16)14-8(2)10(7)11(17)15-12(3,4)6-13/h5,14H,6H2,1-4H3,(H,15,17)
InChIKeyMHZNCMZJCRGXSS-UHFFFAOYSA-N
XLogP2.39
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide (CID 88960824) is 5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(C=O)c(C)c1C(=O)NC(C)(C)CI.
What is the InChIKey of 5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is MHZNCMZJCRGXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-7-9(5-16)14-8(2)10(7)11(17)15-12(3,4)6-13/h5,14H,6H2,1-4H3,(H,15,17).
What are the key properties of 5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide?
5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 348.18 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-formyl-N-(1-iodo-2-methylpropan-2-yl)-2,4-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 88960824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).