2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole

C8H8ClN3 — CID 116878077

IUPAC2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole
SMILESClCc1ncc(-c2cc[nH]c2)[nH]1
InChIInChI=1S/C8H8ClN3/c9-3-8-11-5-7(12-8)6-1-2-10-4-6/h1-2,4-5,10H,3H2,(H,11,12)
InChIKeyLDFAPBRWOBPAMU-UHFFFAOYSA-N
MW181.63 g/mol
LogP2.14
Rot. Bonds2

About 2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole

2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole (PubChem CID 116878077) has the molecular formula C8H8ClN3 and a molecular weight of 181.63 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole.

Molecular Properties

Compound Name2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole
PubChem CID116878077
Molecular FormulaC8H8ClN3
Molecular Weight181.63 g/mol
Exact Mass181.04
IUPAC Name2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole
SMILESClCc1ncc(-c2cc[nH]c2)[nH]1
InChIInChI=1S/C8H8ClN3/c9-3-8-11-5-7(12-8)6-1-2-10-4-6/h1-2,4-5,10H,3H2,(H,11,12)
InChIKeyLDFAPBRWOBPAMU-UHFFFAOYSA-N
XLogP2.14
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.63
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-5-(1H-pyrrol-3-yl)-1H-imidazole
CID 116884407
2-benzyl-5-(1H-pyrrol-3-yl)-1H-imidazole
CID 142780374
2-(chloromethyl)-5-phenyl-1H-imidazole;hydrochloride
CID 139644021
1-methyl-2-[[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]methyl]piperazine
CID 116881246
5-(3,5-dichlorophenyl)-2-(1H-pyrrol-3-ylmethyl)-1H-imidazole
CID 150558660
4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline
CID 116877775
N-methyl-1-[1-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]cyclopropyl]methanamine
CID 116882188
methyl 5-(1H-pyrrol-3-yl)-1H-imidazole-2-carboxylate
CID 116880364
2-(chloromethyl)-5-(3-methylthiophen-2-yl)-1H-imidazole
CID 116878147
5-[2-(chloromethyl)-1H-imidazol-5-yl]-3H-1,3-benzoxazol-2-one
CID 116878109
methyl 2-methyl-2-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]propanoate
CID 116880480
N-methyl-1-[2-methyl-5-(1H-pyrrol-3-yl)-1H-pyrrol-3-yl]methanamine
CID 116828291

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole?
The IUPAC name of 2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole (CID 116878077) is 2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole.
What is the SMILES notation for 2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole?
The canonical SMILES for 2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole is ClCc1ncc(-c2cc[nH]c2)[nH]1.
What is the InChIKey of 2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole?
The InChIKey is LDFAPBRWOBPAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClN3/c9-3-8-11-5-7(12-8)6-1-2-10-4-6/h1-2,4-5,10H,3H2,(H,11,12).
What are the key properties of 2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole?
2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole has a molecular weight of 181.63 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(1H-pyrrol-3-yl)-1H-imidazole is sourced from PubChem (CID 116878077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).