5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one

C12H12N4O4 — CID 79882076

IUPAC5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2nc3cc([N+](=O)[O-])ccc3o2)N1
InChIInChI=1S/C12H12N4O4/c17-11-4-1-7(14-11)6-13-12-15-9-5-8(16(18)19)2-3-10(9)20-12/h2-3,5,7H,1,4,6H2,(H,13,15)(H,14,17)
InChIKeyBFAGFCURTCCSFB-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.43
Rot. Bonds4

About 5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one

5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one (PubChem CID 79882076) has the molecular formula C12H12N4O4 and a molecular weight of 276.25 g/mol. Its IUPAC name is 5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one
PubChem CID79882076
Molecular FormulaC12H12N4O4
Molecular Weight276.25 g/mol
Exact Mass276.09
IUPAC Name5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2nc3cc([N+](=O)[O-])ccc3o2)N1
InChIInChI=1S/C12H12N4O4/c17-11-4-1-7(14-11)6-13-12-15-9-5-8(16(18)19)2-3-10(9)20-12/h2-3,5,7H,1,4,6H2,(H,13,15)(H,14,17)
InChIKeyBFAGFCURTCCSFB-UHFFFAOYSA-N
XLogP1.43
TPSA110.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.43
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'}

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Related Compounds

5-nitro-N-(pyrrolidin-3-ylmethyl)-1,3-benzoxazol-2-amine;hydrochloride
CID 71635908
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79884179
3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 106136778
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine
CID 58706330
5-nitro-N-piperidin-4-yl-1,3-benzoxazol-2-amine;hydrochloride
CID 71635901
N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 103354028
[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
CID 115455192
5-nitro-N-[(3S)-pyrrolidin-3-yl]-1,3-benzoxazol-2-amine;hydrochloride
CID 71635895
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
5-nitro-N-(oxolan-3-yl)-1,3-benzoxazol-2-amine
CID 80712823
5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725928

Frequently Asked Questions

What is the IUPAC name of 5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one (CID 79882076) is 5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one is O=C1CCC(CNc2nc3cc([N+](=O)[O-])ccc3o2)N1.
What is the InChIKey of 5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one?
The InChIKey is BFAGFCURTCCSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4/c17-11-4-1-7(14-11)6-13-12-15-9-5-8(16(18)19)2-3-10(9)20-12/h2-3,5,7H,1,4,6H2,(H,13,15)(H,14,17).
What are the key properties of 5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one?
5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one has a molecular weight of 276.25 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 79882076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).