1-chloro-2-methyl-5-nitroimidazole

C4H4ClN3O2 — CID 174540208

IUPAC1-chloro-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1Cl
InChIInChI=1S/C4H4ClN3O2/c1-3-6-2-4(7(3)5)8(9)10/h2H,1H3
InChIKeySGJCPGCZBMSJCH-UHFFFAOYSA-N
MW161.55 g/mol
LogP1.10
Rot. Bonds1

About 1-chloro-2-methyl-5-nitroimidazole

1-chloro-2-methyl-5-nitroimidazole (PubChem CID 174540208) has the molecular formula C4H4ClN3O2 and a molecular weight of 161.55 g/mol. Its IUPAC name is 1-chloro-2-methyl-5-nitroimidazole.

Molecular Properties

Compound Name1-chloro-2-methyl-5-nitroimidazole
PubChem CID174540208
Molecular FormulaC4H4ClN3O2
Molecular Weight161.55 g/mol
Exact Mass161.00
IUPAC Name1-chloro-2-methyl-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1Cl
InChIInChI=1S/C4H4ClN3O2/c1-3-6-2-4(7(3)5)8(9)10/h2H,1H3
InChIKeySGJCPGCZBMSJCH-UHFFFAOYSA-N
XLogP1.10
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.55
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-nitro-1-(trifluoromethyl)imidazole
CID 141070667
1-(deuteriomethyl)-2-methyl-5-nitroimidazole
CID 169225400
ethane;2-methyl-5-nitro-1-propan-2-ylimidazole
CID 143610883
(1S)-1-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 97049554
1-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 22622770
2-(2-methyl-5-nitroimidazol-1-yl)acetaldehyde
CID 11105771
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
1-(methoxymethyl)-2-methyl-5-nitroimidazole
CID 131132277
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
N,N,2-trimethyl-5-nitroimidazole-1-carboxamide
CID 154348868
2-methyl-1-[2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylsulfanyl]ethyl]-5-nitroimidazole
CID 13376192

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-methyl-5-nitroimidazole?
The IUPAC name of 1-chloro-2-methyl-5-nitroimidazole (CID 174540208) is 1-chloro-2-methyl-5-nitroimidazole.
What is the SMILES notation for 1-chloro-2-methyl-5-nitroimidazole?
The canonical SMILES for 1-chloro-2-methyl-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1Cl.
What is the InChIKey of 1-chloro-2-methyl-5-nitroimidazole?
The InChIKey is SGJCPGCZBMSJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4ClN3O2/c1-3-6-2-4(7(3)5)8(9)10/h2H,1H3.
What are the key properties of 1-chloro-2-methyl-5-nitroimidazole?
1-chloro-2-methyl-5-nitroimidazole has a molecular weight of 161.55 g/mol, XLogP of 1.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-methyl-5-nitroimidazole is sourced from PubChem (CID 174540208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).