N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide

C15H23N3O5 — CID 140689790

IUPACN-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(CN1C(=O)OC2CCCCC21)NC1CCCC([N+](=O)[O-])C1
InChIInChI=1S/C15H23N3O5/c19-14(16-10-4-3-5-11(8-10)18(21)22)9-17-12-6-1-2-7-13(12)23-15(17)20/h10-13H,1-9H2,(H,16,19)
InChIKeySPZFRTVBMQXXQH-UHFFFAOYSA-N
MW325.37 g/mol
LogP1.45
Rot. Bonds4

About N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide

N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide (PubChem CID 140689790) has the molecular formula C15H23N3O5 and a molecular weight of 325.37 g/mol. Its IUPAC name is N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide
PubChem CID140689790
Molecular FormulaC15H23N3O5
Molecular Weight325.37 g/mol
Exact Mass325.16
IUPAC NameN-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide
SMILESO=C(CN1C(=O)OC2CCCCC21)NC1CCCC([N+](=O)[O-])C1
InChIInChI=1S/C15H23N3O5/c19-14(16-10-4-3-5-11(8-10)18(21)22)9-17-12-6-1-2-7-13(12)23-15(17)20/h10-13H,1-9H2,(H,16,19)
InChIKeySPZFRTVBMQXXQH-UHFFFAOYSA-N
XLogP1.45
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide with MolForge

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Related Compounds

3-(2-oxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazol-3-yl)propanoic acid
CID 105451971
3-(fluoromethyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 154059476
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-piperidin-3-ylacetamide
CID 119428298
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-N-[3-(trifluoromethyl)cyclohexyl]acetamide
CID 55526270
N-cyclopentyl-2-(2,4,5-trioxo-3-propan-2-ylimidazolidin-1-yl)acetamide
CID 7975978
N-cycloheptyl-2-(2,4-dioxo-1,3-diazaspiro[4.7]dodecan-3-yl)acetamide
CID 51138945
N-cyclohexyl-2-[(2S,6S)-2,6-dimethyl-3,5-dioxothiomorpholin-4-yl]acetamide
CID 2148226
N-cyclohexyl-2-(2,6-dimethyl-3,5-dioxothiomorpholin-4-yl)acetamide
CID 5059021
N-[(2R,4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-2-(5-bromo-2,4-dioxopyrimidin-1-yl)acetamide
CID 124732047
N-cyclohexyl-2-(4-methyl-5-oxo-2-sulfanylideneimidazolidin-1-yl)acetamide
CID 71882417
N-cyclohexyl-2-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)acetamide
CID 3534274
trans-(1R,3R)-3-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]cyclohexane-1-carboxamide
CID 97083300

Frequently Asked Questions

What is the IUPAC name of N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide?
The IUPAC name of N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide (CID 140689790) is N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide.
What is the SMILES notation for N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide?
The canonical SMILES for N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide is O=C(CN1C(=O)OC2CCCCC21)NC1CCCC([N+](=O)[O-])C1.
What is the InChIKey of N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide?
The InChIKey is SPZFRTVBMQXXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O5/c19-14(16-10-4-3-5-11(8-10)18(21)22)9-17-12-6-1-2-7-13(12)23-15(17)20/h10-13H,1-9H2,(H,16,19).
What are the key properties of N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide?
N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide has a molecular weight of 325.37 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrocyclohexyl)-2-(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)acetamide is sourced from PubChem (CID 140689790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).