N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide

C8H9ClN2O2 — CID 2393641

IUPACN-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC(=O)CCl
InChIInChI=1S/C8H9ClN2O2/c1-11-4-2-3-6(11)8(13)10-7(12)5-9/h2-4H,5H2,1H3,(H,10,12,13)
InChIKeyHYLCNIUWZLUPIA-UHFFFAOYSA-N
MW200.62 g/mol
LogP0.52
Rot. Bonds2

About N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide

N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide (PubChem CID 2393641) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide
PubChem CID2393641
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC NameN-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cccc1C(=O)NC(=O)CCl
InChIInChI=1S/C8H9ClN2O2/c1-11-4-2-3-6(11)8(13)10-7(12)5-9/h2-4H,5H2,1H3,(H,10,12,13)
InChIKeyHYLCNIUWZLUPIA-UHFFFAOYSA-N
XLogP0.52
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide (CID 2393641) is N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide is Cn1cccc1C(=O)NC(=O)CCl.
What is the InChIKey of N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is HYLCNIUWZLUPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-11-4-2-3-6(11)8(13)10-7(12)5-9/h2-4H,5H2,1H3,(H,10,12,13).
What are the key properties of N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide?
N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 200.62 g/mol, XLogP of 0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroacetyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 2393641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).