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

C12H14N4O3 — CID 79882409

IUPAC4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NCC3CCCN3)nc12
InChIInChI=1S/C12H14N4O3/c17-16(18)9-4-1-5-10-11(9)15-12(19-10)14-7-8-3-2-6-13-8/h1,4-5,8,13H,2-3,6-7H2,(H,14,15)
InChIKeyKFQUSEZMEQWRLI-UHFFFAOYSA-N
MW262.27 g/mol
LogP1.90
Rot. Bonds4

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

4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine (PubChem CID 79882409) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
PubChem CID79882409
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine
SMILESO=[N+]([O-])c1cccc2oc(NCC3CCCN3)nc12
InChIInChI=1S/C12H14N4O3/c17-16(18)9-4-1-5-10-11(9)15-12(19-10)14-7-8-3-2-6-13-8/h1,4-5,8,13H,2-3,6-7H2,(H,14,15)
InChIKeyKFQUSEZMEQWRLI-UHFFFAOYSA-N
XLogP1.90
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.90
H-Bond Donors ≤ 52
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'}

Analyze 4-nitro-N-(pyrrolidin-2-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-(2-methylpiperidin-3-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 114695633
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884183
N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881994
4-nitro-N-(2-phenylethyl)-1,3-benzoxazol-2-amine
CID 79881677
N-[(1-aminocyclobutyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 103353883
N-cyclopropyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883996
N-[(5-methylthiophen-2-yl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79883534
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 79882095
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine (CID 79882409) is 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine is O=[N+]([O-])c1cccc2oc(NCC3CCCN3)nc12.
What is the InChIKey of 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine?
The InChIKey is KFQUSEZMEQWRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c17-16(18)9-4-1-5-10-11(9)15-12(19-10)14-7-8-3-2-6-13-8/h1,4-5,8,13H,2-3,6-7H2,(H,14,15).
What are the key properties of 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine?
4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine has a molecular weight of 262.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-(pyrrolidin-2-ylmethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79882409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).