butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate

C14H14ClN3O4 — CID 53231879

IUPACbutyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate
SMILESCCCCOC(=O)c1cc(-n2cnc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C14H14ClN3O4/c1-2-3-6-22-14(19)11-7-10(4-5-12(11)15)17-8-13(16-9-17)18(20)21/h4-5,7-9H,2-3,6H2,1H3
InChIKeyPJUGHRILDBVDCP-UHFFFAOYSA-N
MW323.74 g/mol
LogP3.39
Rot. Bonds6

About butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate

butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate (PubChem CID 53231879) has the molecular formula C14H14ClN3O4 and a molecular weight of 323.74 g/mol. Its IUPAC name is butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate
PubChem CID53231879
Molecular FormulaC14H14ClN3O4
Molecular Weight323.74 g/mol
Exact Mass323.07
IUPAC Namebutyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate
SMILESCCCCOC(=O)c1cc(-n2cnc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C14H14ClN3O4/c1-2-3-6-22-14(19)11-7-10(4-5-12(11)15)17-8-13(16-9-17)18(20)21/h4-5,7-9H,2-3,6H2,1H3
InChIKeyPJUGHRILDBVDCP-UHFFFAOYSA-N
XLogP3.39
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.74
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexyl 3-chloro-2-nitrobenzoate
CID 113333624
1-(3,4-dimethoxyphenyl)-4-nitroimidazole
CID 53231877
butyl 3-(4-nitroimidazol-1-yl)propanoate
CID 112725093
hexadecyl 2,5-dichlorobenzoate
CID 100931505
pentyl 2-chloro-5-sulfanylbenzoate
CID 107018636
1-(2,5-dichlorophenyl)-4-nitroimidazole
CID 24756833
3-(4-nitroimidazol-1-yl)aniline
CID 23906338
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
propyl 4-chloro-2-ethyl-3-nitrobenzoate
CID 70403115
4-butyl-1-(3,4-dichlorophenyl)imidazole
CID 91436989
heptyl 2,5-dichloropyridine-4-carboxylate
CID 114929183
ethyl 4-chloro-6-nitropyridine-3-carboxylate
CID 133097798

Frequently Asked Questions

What is the IUPAC name of butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate?
The IUPAC name of butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate (CID 53231879) is butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate.
What is the SMILES notation for butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate?
The canonical SMILES for butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate is CCCCOC(=O)c1cc(-n2cnc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate?
The InChIKey is PJUGHRILDBVDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O4/c1-2-3-6-22-14(19)11-7-10(4-5-12(11)15)17-8-13(16-9-17)18(20)21/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate?
butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate has a molecular weight of 323.74 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate is sourced from PubChem (CID 53231879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).