(2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone

C17H22N2O5 — CID 99717540

IUPAC(2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1O)N1CCOC2(CCCCCC2)C1
InChIInChI=1S/C17H22N2O5/c20-15-13(6-5-7-14(15)19(22)23)16(21)18-10-11-24-17(12-18)8-3-1-2-4-9-17/h5-7,20H,1-4,8-12H2
InChIKeyKVIFRBDFZFHSCN-UHFFFAOYSA-N
MW334.37 g/mol
LogP2.87
Rot. Bonds2

About (2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone

(2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone (PubChem CID 99717540) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone.

Molecular Properties

Compound Name(2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone
PubChem CID99717540
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1O)N1CCOC2(CCCCCC2)C1
InChIInChI=1S/C17H22N2O5/c20-15-13(6-5-7-14(15)19(22)23)16(21)18-10-11-24-17(12-18)8-3-1-2-4-9-17/h5-7,20H,1-4,8-12H2
InChIKeyKVIFRBDFZFHSCN-UHFFFAOYSA-N
XLogP2.87
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 52.87
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'}

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Related Compounds

6-oxa-9-azaspiro[4.5]decan-9-yl(tetrazolo[1,5-a]pyridin-8-yl)methanone
CID 166252743
(4-chloro-2-hydroxyphenyl)-(6-oxa-9-azaspiro[4.5]decan-9-yl)methanone
CID 90648268
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone
CID 103746374
5-oxa-8-azaspiro[3.5]nonan-8-yl(tetrazolo[1,5-a]pyridin-8-yl)methanone
CID 166252762
8-(5-nitroquinazolin-4-yl)-5-oxa-8-azaspiro[3.5]nonane
CID 136530368
5-(1-oxa-4-azaspiro[5.6]dodecane-4-carbonyl)thiophene-2-carboxylic acid
CID 120695829
(2-hydroxy-3-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103746323
N-[(3-nitrophenyl)methyl]-6-oxa-9-azaspiro[4.5]decane-9-carboxamide
CID 71916006
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 99628395
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
(2-hydroxy-3-nitrophenyl)-pyrrol-1-ylmethanone
CID 141362308
[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 103874601

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone?
The IUPAC name of (2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone (CID 99717540) is (2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone.
What is the SMILES notation for (2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone?
The canonical SMILES for (2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone is O=C(c1cccc([N+](=O)[O-])c1O)N1CCOC2(CCCCCC2)C1.
What is the InChIKey of (2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone?
The InChIKey is KVIFRBDFZFHSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5/c20-15-13(6-5-7-14(15)19(22)23)16(21)18-10-11-24-17(12-18)8-3-1-2-4-9-17/h5-7,20H,1-4,8-12H2.
What are the key properties of (2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone?
(2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone has a molecular weight of 334.37 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-nitrophenyl)-(1-oxa-4-azaspiro[5.6]dodecan-4-yl)methanone is sourced from PubChem (CID 99717540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).