2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide

C9H12ClN3O2 — CID 12515667

IUPAC2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(NC(=O)CCl)c(C(N)=O)c1C
InChIInChI=1S/C9H12ClN3O2/c1-4-5(2)12-9(7(4)8(11)15)13-6(14)3-10/h12H,3H2,1-2H3,(H2,11,15)(H,13,14)
InChIKeyJGXXLWPKVSHRIE-UHFFFAOYSA-N
MW229.67 g/mol
LogP0.91
Rot. Bonds3

About 2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide

2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide (PubChem CID 12515667) has the molecular formula C9H12ClN3O2 and a molecular weight of 229.67 g/mol. Its IUPAC name is 2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide
PubChem CID12515667
Molecular FormulaC9H12ClN3O2
Molecular Weight229.67 g/mol
Exact Mass229.06
IUPAC Name2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide
SMILESCc1[nH]c(NC(=O)CCl)c(C(N)=O)c1C
InChIInChI=1S/C9H12ClN3O2/c1-4-5(2)12-9(7(4)8(11)15)13-6(14)3-10/h12H,3H2,1-2H3,(H2,11,15)(H,13,14)
InChIKeyJGXXLWPKVSHRIE-UHFFFAOYSA-N
XLogP0.91
TPSA87.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.67
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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 2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide?
The IUPAC name of 2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide (CID 12515667) is 2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide?
The canonical SMILES for 2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide is Cc1[nH]c(NC(=O)CCl)c(C(N)=O)c1C.
What is the InChIKey of 2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide?
The InChIKey is JGXXLWPKVSHRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3O2/c1-4-5(2)12-9(7(4)8(11)15)13-6(14)3-10/h12H,3H2,1-2H3,(H2,11,15)(H,13,14).
What are the key properties of 2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide?
2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide has a molecular weight of 229.67 g/mol, XLogP of 0.91, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloroacetyl)amino]-4,5-dimethyl-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 12515667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).