4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine

C10H7N5O4 — CID 106403200

IUPAC4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NCc3ncon3)nc12
InChIInChI=1S/C10H7N5O4/c16-15(17)6-2-1-3-7-9(6)13-10(19-7)11-4-8-12-5-18-14-8/h1-3,5H,4H2,(H,11,13)
InChIKeyVBRIQMPZWOMPHF-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.73
Rot. Bonds4

About 4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine

4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine (PubChem CID 106403200) has the molecular formula C10H7N5O4 and a molecular weight of 261.20 g/mol. Its IUPAC name is 4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
PubChem CID106403200
Molecular FormulaC10H7N5O4
Molecular Weight261.20 g/mol
Exact Mass261.05
IUPAC Name4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NCc3ncon3)nc12
InChIInChI=1S/C10H7N5O4/c16-15(17)6-2-1-3-7-9(6)13-10(19-7)11-4-8-12-5-18-14-8/h1-3,5H,4H2,(H,11,13)
InChIKeyVBRIQMPZWOMPHF-UHFFFAOYSA-N
XLogP1.73
TPSA120.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine 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

N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
N-[(1-methylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884192
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
N-[(1,3-dimethylpyrazol-4-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 115990568
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
3-methoxy-4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)aniline
CID 106403400
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
3,3-dimethyl-4-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 106148944
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 103353883

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine (CID 106403200) is 4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine is O=[N+]([O-])c1cccc2oc(NCc3ncon3)nc12.
What is the InChIKey of 4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine?
The InChIKey is VBRIQMPZWOMPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N5O4/c16-15(17)6-2-1-3-7-9(6)13-10(19-7)11-4-8-12-5-18-14-8/h1-3,5H,4H2,(H,11,13).
What are the key properties of 4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine?
4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine has a molecular weight of 261.20 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(1,2,4-oxadiazol-3-ylmethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 106403200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).