N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide

C10H13Cl2N4O2+ — CID 8991081

IUPACN-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide
SMILESC[n+]1ccnc(C(=O)NCCNC(=O)C(Cl)Cl)c1
InChIInChI=1S/C10H12Cl2N4O2/c1-16-5-4-13-7(6-16)9(17)14-2-3-15-10(18)8(11)12/h4-6,8H,2-3H2,1H3,(H-,14,15,17,18)/p+1
InChIKeyDOYSRVPMAVWWSW-UHFFFAOYSA-O
MW292.15 g/mol
LogP-0.44
Rot. Bonds5

About N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide

N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide (PubChem CID 8991081) has the molecular formula C10H13Cl2N4O2+ and a molecular weight of 292.15 g/mol. Its IUPAC name is N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide
PubChem CID8991081
Molecular FormulaC10H13Cl2N4O2+
Molecular Weight292.15 g/mol
Exact Mass291.04
IUPAC NameN-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide
SMILESC[n+]1ccnc(C(=O)NCCNC(=O)C(Cl)Cl)c1
InChIInChI=1S/C10H12Cl2N4O2/c1-16-5-4-13-7(6-16)9(17)14-2-3-15-10(18)8(11)12/h4-6,8H,2-3H2,1H3,(H-,14,15,17,18)/p+1
InChIKeyDOYSRVPMAVWWSW-UHFFFAOYSA-O
XLogP-0.44
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.15
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide?
The IUPAC name of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide (CID 8991081) is N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide.
What is the SMILES notation for N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide?
The canonical SMILES for N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide is C[n+]1ccnc(C(=O)NCCNC(=O)C(Cl)Cl)c1.
What is the InChIKey of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide?
The InChIKey is DOYSRVPMAVWWSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12Cl2N4O2/c1-16-5-4-13-7(6-16)9(17)14-2-3-15-10(18)8(11)12/h4-6,8H,2-3H2,1H3,(H-,14,15,17,18)/p+1.
What are the key properties of N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide?
N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide has a molecular weight of 292.15 g/mol, XLogP of -0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,2-dichloroacetyl)amino]ethyl]-4-methylpyrazin-4-ium-2-carboxamide is sourced from PubChem (CID 8991081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).