3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride

C10H9ClN4O3 — CID 12786139

IUPAC3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2c(C3=NCCN3)noc2c1
InChIInChI=1S/C10H8N4O3.ClH/c15-14(16)6-1-2-7-8(5-6)17-13-9(7)10-11-3-4-12-10;/h1-2,5H,3-4H2,(H,11,12);1H
InChIKeyBMFOVTTUJDYMHE-UHFFFAOYSA-N
MW268.66 g/mol
LogP1.51
Rot. Bonds2

About 3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride

3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride (PubChem CID 12786139) has the molecular formula C10H9ClN4O3 and a molecular weight of 268.66 g/mol. Its IUPAC name is 3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride.

Molecular Properties

Compound Name3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride
PubChem CID12786139
Molecular FormulaC10H9ClN4O3
Molecular Weight268.66 g/mol
Exact Mass268.04
IUPAC Name3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride
SMILESCl.O=[N+]([O-])c1ccc2c(C3=NCCN3)noc2c1
InChIInChI=1S/C10H8N4O3.ClH/c15-14(16)6-1-2-7-8(5-6)17-13-9(7)10-11-3-4-12-10;/h1-2,5H,3-4H2,(H,11,12);1H
InChIKeyBMFOVTTUJDYMHE-UHFFFAOYSA-N
XLogP1.51
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.66
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-nitro-1,2-benzoxazole-3-carbonitrile
CID 12783652
4-(4,5-dihydro-1H-imidazol-2-yl)-5-(furan-2-yl)-3-(4-nitrophenyl)-1,2-oxazole
CID 15448971
2-[4-(3-nitrophenyl)-1-benzofuran-2-yl]-4,5-dihydro-1H-imidazole
CID 22083529
(6-nitro-1,2-benzoxazol-3-yl) carbamate
CID 175184747
2-[(4-nitrophenyl)methyl]-4,5-dihydro-1H-imidazole;hydrochloride
CID 126477109
5-nitro-3-phenyl-1,2-benzoxazole
CID 762566
2-[7-(3-nitrophenyl)-2-benzofuran-1-yl]-4,5-dihydro-1H-imidazole
CID 57447537
3-(4-bromophenyl)-5-nitro-1,2-benzoxazole
CID 803669
N-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 15937972
ethyl 6-nitro-1,2-benzoxazole-3-carboxylate
CID 66702624
4-(4,5-dihydro-1H-imidazol-2-yl)-5-(4-methylphenyl)-1-(4-nitrophenyl)triazole
CID 15169142
2-(2-nitrophenyl)-4,5-dihydro-1H-imidazole
CID 10877953

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride?
The IUPAC name of 3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride (CID 12786139) is 3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride.
What is the SMILES notation for 3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride?
The canonical SMILES for 3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride is Cl.O=[N+]([O-])c1ccc2c(C3=NCCN3)noc2c1.
What is the InChIKey of 3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride?
The InChIKey is BMFOVTTUJDYMHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3.ClH/c15-14(16)6-1-2-7-8(5-6)17-13-9(7)10-11-3-4-12-10;/h1-2,5H,3-4H2,(H,11,12);1H.
What are the key properties of 3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride?
3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride has a molecular weight of 268.66 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydro-1H-imidazol-2-yl)-6-nitro-1,2-benzoxazole;hydrochloride is sourced from PubChem (CID 12786139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).