N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide

C9H11ClN2O2 — CID 28893231

IUPACN-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(C(=O)CCl)C(=O)c1cccn1C
InChIInChI=1S/C9H11ClN2O2/c1-11-5-3-4-7(11)9(14)12(2)8(13)6-10/h3-5H,6H2,1-2H3
InChIKeyZVJPTMLJYDVYQG-UHFFFAOYSA-N
MW214.65 g/mol
LogP0.86
Rot. Bonds2

About N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide

N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide (PubChem CID 28893231) has the molecular formula C9H11ClN2O2 and a molecular weight of 214.65 g/mol. Its IUPAC name is N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide
PubChem CID28893231
Molecular FormulaC9H11ClN2O2
Molecular Weight214.65 g/mol
Exact Mass214.05
IUPAC NameN-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide
SMILESCN(C(=O)CCl)C(=O)c1cccn1C
InChIInChI=1S/C9H11ClN2O2/c1-11-5-3-4-7(11)9(14)12(2)8(13)6-10/h3-5H,6H2,1-2H3
InChIKeyZVJPTMLJYDVYQG-UHFFFAOYSA-N
XLogP0.86
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.65
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-diethyl-1-methylpyrrole-2-carboxamide
CID 60654004
N-(1-hydroxypropan-2-yl)-N,1-dimethylpyrrole-2-carboxamide
CID 115765031
N-(1-aminopropan-2-yl)-N,1-dimethylpyrrole-2-carboxamide
CID 82505454
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N,1-dimethylpyrrole-2-carboxamide
CID 43596000
2-(4-hydroxy-N-(1-methylpyrrole-2-carbonyl)anilino)acetic acid
CID 60832479
2-[tert-butyl-(1-methylpyrrole-2-carbonyl)amino]acetic acid
CID 79265767
ethane;1-methyl-N-propylpyrrole-2-carboxamide
CID 143101069
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,1-dimethylpyrrole-2-carboxamide
CID 24817966
1-methylpyrrole-2-carboxylic acid;hydrochloride
CID 69426436
1-methylpyrrole-2-carbonyl fluoride
CID 119090351
2-(4-chloro-N-(1-methylpyrrole-2-carbonyl)anilino)acetic acid
CID 60826824
2,2-dichloro-1-(1-methylpyrrol-2-yl)ethanone
CID 13217321

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide?
The IUPAC name of N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide (CID 28893231) is N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide.
What is the SMILES notation for N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide?
The canonical SMILES for N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide is CN(C(=O)CCl)C(=O)c1cccn1C.
What is the InChIKey of N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide?
The InChIKey is ZVJPTMLJYDVYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2/c1-11-5-3-4-7(11)9(14)12(2)8(13)6-10/h3-5H,6H2,1-2H3.
What are the key properties of N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide?
N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide has a molecular weight of 214.65 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroacetyl)-N,1-dimethylpyrrole-2-carboxamide is sourced from PubChem (CID 28893231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).