3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol

C14H17N3O4 — CID 106136778

IUPAC3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc2oc(NCC3CCCC(O)C3)nc2c1
InChIInChI=1S/C14H17N3O4/c18-11-3-1-2-9(6-11)8-15-14-16-12-7-10(17(19)20)4-5-13(12)21-14/h4-5,7,9,11,18H,1-3,6,8H2,(H,15,16)
InChIKeyLUOFXSXZSIUGHX-UHFFFAOYSA-N
MW291.31 g/mol
LogP2.70
Rot. Bonds4

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

3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol (PubChem CID 106136778) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol.

Molecular Properties

Compound Name3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
PubChem CID106136778
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Name3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol
SMILESO=[N+]([O-])c1ccc2oc(NCC3CCCC(O)C3)nc2c1
InChIInChI=1S/C14H17N3O4/c18-11-3-1-2-9(6-11)8-15-14-16-12-7-10(17(19)20)4-5-13(12)21-14/h4-5,7,9,11,18H,1-3,6,8H2,(H,15,16)
InChIKeyLUOFXSXZSIUGHX-UHFFFAOYSA-N
XLogP2.70
TPSA101.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 52.70
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-(3-ethylcyclohexyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79881748
N-[(1-ethylpyrrolidin-3-yl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79884179
3-[[(4-nitro-2-pyridinyl)amino]methyl]cyclohexan-1-ol
CID 114147342
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
5-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]pyrrolidin-2-one
CID 79882076
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
N-(2-cyclopentylethyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881137
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
CID 79880912
6-[(3-hydroxycyclohexyl)methylamino]-3-nitropyridine-2-carbonitrile
CID 103578031
6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 107296777

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol?
The IUPAC name of 3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol (CID 106136778) is 3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol.
What is the SMILES notation for 3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol?
The canonical SMILES for 3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol is O=[N+]([O-])c1ccc2oc(NCC3CCCC(O)C3)nc2c1.
What is the InChIKey of 3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol?
The InChIKey is LUOFXSXZSIUGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c18-11-3-1-2-9(6-11)8-15-14-16-12-7-10(17(19)20)4-5-13(12)21-14/h4-5,7,9,11,18H,1-3,6,8H2,(H,15,16).
What are the key properties of 3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol?
3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol has a molecular weight of 291.31 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclohexan-1-ol is sourced from PubChem (CID 106136778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).