[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol

C12H13N3O4 — CID 115455192

IUPAC[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
SMILESO=[N+]([O-])c1ccc2oc(NCC3(CO)CC3)nc2c1
InChIInChI=1S/C12H13N3O4/c16-7-12(3-4-12)6-13-11-14-9-5-8(15(17)18)1-2-10(9)19-11/h1-2,5,16H,3-4,6-7H2,(H,13,14)
InChIKeyPSFVGWXPUWNZGL-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.92
Rot. Bonds5

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

[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol (PubChem CID 115455192) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is [1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
PubChem CID115455192
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
SMILESO=[N+]([O-])c1ccc2oc(NCC3(CO)CC3)nc2c1
InChIInChI=1S/C12H13N3O4/c16-7-12(3-4-12)6-13-11-14-9-5-8(15(17)18)1-2-10(9)19-11/h1-2,5,16H,3-4,6-7H2,(H,13,14)
InChIKeyPSFVGWXPUWNZGL-UHFFFAOYSA-N
XLogP1.92
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.92
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

2-[1-[[(6-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]ethanol
CID 114757008
N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 103354028
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
CID 106136778
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
5-nitro-N-(thiophen-2-ylmethyl)-1,3-benzoxazol-2-amine
CID 112725928
5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one
CID 79882076
5-nitro-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]phenol
CID 139785820
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882

Frequently Asked Questions

What is the IUPAC name of [1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol?
The IUPAC name of [1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol (CID 115455192) is [1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol.
What is the SMILES notation for [1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol?
The canonical SMILES for [1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol is O=[N+]([O-])c1ccc2oc(NCC3(CO)CC3)nc2c1.
What is the InChIKey of [1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol?
The InChIKey is PSFVGWXPUWNZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c16-7-12(3-4-12)6-13-11-14-9-5-8(15(17)18)1-2-10(9)19-11/h1-2,5,16H,3-4,6-7H2,(H,13,14).
What are the key properties of [1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol?
[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol has a molecular weight of 263.25 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol is sourced from PubChem (CID 115455192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).