4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide

C8H11Cl2N3O — CID 130551753

IUPAC4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(N)cc1C(=O)NCC(Cl)Cl
InChIInChI=1S/C8H11Cl2N3O/c1-13-4-5(11)2-6(13)8(14)12-3-7(9)10/h2,4,7H,3,11H2,1H3,(H,12,14)
InChIKeyLOCRBOWOTDQGDB-UHFFFAOYSA-N
MW236.10 g/mol
LogP1.14
Rot. Bonds3

About 4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide

4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide (PubChem CID 130551753) has the molecular formula C8H11Cl2N3O and a molecular weight of 236.10 g/mol. Its IUPAC name is 4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide
PubChem CID130551753
Molecular FormulaC8H11Cl2N3O
Molecular Weight236.10 g/mol
Exact Mass235.03
IUPAC Name4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide
SMILESCn1cc(N)cc1C(=O)NCC(Cl)Cl
InChIInChI=1S/C8H11Cl2N3O/c1-13-4-5(11)2-6(13)8(14)12-3-7(9)10/h2,4,7H,3,11H2,1H3,(H,12,14)
InChIKeyLOCRBOWOTDQGDB-UHFFFAOYSA-N
XLogP1.14
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.10
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-(2-methoxyethyl)-1-methylpyrrole-2-carboxamide
CID 43641937
4-amino-1-methyl-N-(2-methylprop-2-enyl)pyrrole-2-carboxamide
CID 114614945
4-amino-N-(4-hydroxypentyl)-1-methylpyrrole-2-carboxamide
CID 106118881
4-amino-N-(2,2-difluoro-3-hydroxypropyl)-1-methylpyrrole-2-carboxamide
CID 106164382
4-amino-1-methyl-N-octylpyrrole-2-carboxamide
CID 115565894
methyl 3-[(4-amino-1-methylpyrrole-2-carbonyl)amino]propanoate
CID 43665875
4-amino-N-(2-ethyl-2-hydroxybutyl)-1-methylpyrrole-2-carboxamide
CID 65103767
4-amino-1-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]pyrrole-2-carboxamide
CID 62636568
4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide
CID 70121205
4-amino-N-[5-[[5-[2-(diaminomethylideneamino)propylcarbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide
CID 70120880
4-amino-N-[2-(diaminomethylideneamino)ethyl]-1-methylpyrrole-2-carboxamide
CID 85397824
4-amino-1-methyl-N-[2-[(1-methyldiaziridin-3-yl)amino]ethyl]pyrrole-2-carboxamide;dihydrochloride
CID 70121204

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide (CID 130551753) is 4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide is Cn1cc(N)cc1C(=O)NCC(Cl)Cl.
What is the InChIKey of 4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide?
The InChIKey is LOCRBOWOTDQGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N3O/c1-13-4-5(11)2-6(13)8(14)12-3-7(9)10/h2,4,7H,3,11H2,1H3,(H,12,14).
What are the key properties of 4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide?
4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide has a molecular weight of 236.10 g/mol, XLogP of 1.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,2-dichloroethyl)-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 130551753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).