N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide

C9H13Cl2N3O — CID 103511157

IUPACN,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)N(CCCl)CCCl
InChIInChI=1S/C9H13Cl2N3O/c1-13-7-12-6-8(13)9(15)14(4-2-10)5-3-11/h6-7H,2-5H2,1H3
InChIKeyWBZJUAFLWRRUSY-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.34
Rot. Bonds5

About N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide

N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide (PubChem CID 103511157) has the molecular formula C9H13Cl2N3O and a molecular weight of 250.13 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide
PubChem CID103511157
Molecular FormulaC9H13Cl2N3O
Molecular Weight250.13 g/mol
Exact Mass249.04
IUPAC NameN,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide
SMILESCn1cncc1C(=O)N(CCCl)CCCl
InChIInChI=1S/C9H13Cl2N3O/c1-13-7-12-6-8(13)9(15)14(4-2-10)5-3-11/h6-7H,2-5H2,1H3
InChIKeyWBZJUAFLWRRUSY-UHFFFAOYSA-N
XLogP1.34
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.34
H-Bond Donors ≤ 50
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,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide?
The IUPAC name of N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide (CID 103511157) is N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide?
The canonical SMILES for N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide is Cn1cncc1C(=O)N(CCCl)CCCl.
What is the InChIKey of N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide?
The InChIKey is WBZJUAFLWRRUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N3O/c1-13-7-12-6-8(13)9(15)14(4-2-10)5-3-11/h6-7H,2-5H2,1H3.
What are the key properties of N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide?
N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide has a molecular weight of 250.13 g/mol, XLogP of 1.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 103511157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).