N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide

C18H14N4O5 — CID 26909123

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O5/c23-18(20-13-2-4-16-17(10-13)27-8-7-26-16)12-1-3-14(15(9-12)22(24)25)21-6-5-19-11-21/h1-6,9-11H,7-8H2,(H,20,23)
InChIKeyBJPBHOOUZSUSEG-UHFFFAOYSA-N
MW366.33 g/mol
LogP2.80
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide (PubChem CID 26909123) has the molecular formula C18H14N4O5 and a molecular weight of 366.33 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
PubChem CID26909123
Molecular FormulaC18H14N4O5
Molecular Weight366.33 g/mol
Exact Mass366.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H14N4O5/c23-18(20-13-2-4-16-17(10-13)27-8-7-26-16)12-1-3-14(15(9-12)22(24)25)21-6-5-19-11-21/h1-6,9-11H,7-8H2,(H,20,23)
InChIKeyBJPBHOOUZSUSEG-UHFFFAOYSA-N
XLogP2.80
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
4-imidazol-1-yl-N-(4-methylphenyl)-3-nitrobenzamide
CID 26086024
N-[3-[(3-fluorophenyl)carbamoyl]phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 60535989
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)-3-nitrobenzamide
CID 8702070
N-(9H-fluoren-2-yl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39272413
4-imidazol-1-yl-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-3-nitrobenzamide
CID 55890809
N-(3-chloro-4-propan-2-yloxyphenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 39410127
N-[3-(benzenesulfonylcarbamoyl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 58874521
N-(1-cyclopropylethyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 45352289
N-(4-chloro-2-fluorophenyl)-4-imidazol-1-yl-3-nitrobenzamide
CID 26409874
4-imidazol-1-yl-3-nitro-N-(2-phenylphenyl)benzamide
CID 39286914
N-[2,6-di(propan-2-yl)phenyl]-4-imidazol-1-yl-3-nitrobenzamide
CID 55335183

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide (CID 26909123) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide is O=C(Nc1ccc2c(c1)OCCO2)c1ccc(-n2ccnc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide?
The InChIKey is BJPBHOOUZSUSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5/c23-18(20-13-2-4-16-17(10-13)27-8-7-26-16)12-1-3-14(15(9-12)22(24)25)21-6-5-19-11-21/h1-6,9-11H,7-8H2,(H,20,23).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide has a molecular weight of 366.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-imidazol-1-yl-3-nitrobenzamide is sourced from PubChem (CID 26909123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).