bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine

C18H21NO4 — CID 174482402

IUPACbicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine
SMILESC=NO.CCOc1ccccc1OCC.O=c1c2ccccc12
InChIInChI=1S/C10H14O2.C7H4O.CH3NO/c1-3-11-9-7-5-6-8-10(9)12-4-2;8-7-5-3-1-2-4-6(5)7;1-2-3/h5-8H,3-4H2,1-2H3;1-4H;3H,1H2
InChIKeyLLZHJMUTJUGVQN-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.64
Rot. Bonds4

About bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine

bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine (PubChem CID 174482402) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine.

Molecular Properties

Compound Namebicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine
PubChem CID174482402
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namebicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine
SMILESC=NO.CCOc1ccccc1OCC.O=c1c2ccccc12
InChIInChI=1S/C10H14O2.C7H4O.CH3NO/c1-3-11-9-7-5-6-8-10(9)12-4-2;8-7-5-3-1-2-4-6(5)7;1-2-3/h5-8H,3-4H2,1-2H3;1-4H;3H,1H2
InChIKeyLLZHJMUTJUGVQN-UHFFFAOYSA-N
XLogP3.64
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethoxyphenoxy)-2,2-dimethylpropanoic acid
CID 20985587
O-(2-ethoxyphenyl)hydroxylamine
CID 70279336
1-ethoxy-2-phosphorosooxybenzene
CID 67079234
lithium;1-ethoxynaphthalene;hydride
CID 174613942
3-(2-ethoxyphenoxy)-2,2-dimethylpropan-1-ol
CID 79019083
2-ethoxybenzenesulfonic acid;hydrochloride
CID 174785322
3-(2-ethoxyphenyl)-2,2-dimethylpropanoic acid
CID 82286918
2-(2-ethoxyphenoxy)-2-methylbutanoic acid
CID 114990551
CID 57470241
CID 57470241
2-(2-ethoxyphenoxy)propanoic acid
CID 16771653
2-(2-ethoxyphenoxy)-N,N-diethylacetamide
CID 60625239
ethane;1-ethoxy-2-propoxybenzene;formic acid
CID 142473049

Frequently Asked Questions

What is the IUPAC name of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine?
The IUPAC name of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine (CID 174482402) is bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine.
What is the SMILES notation for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine?
The canonical SMILES for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine is C=NO.CCOc1ccccc1OCC.O=c1c2ccccc12.
What is the InChIKey of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine?
The InChIKey is LLZHJMUTJUGVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C7H4O.CH3NO/c1-3-11-9-7-5-6-8-10(9)12-4-2;8-7-5-3-1-2-4-6(5)7;1-2-3/h5-8H,3-4H2,1-2H3;1-4H;3H,1H2.
What are the key properties of bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine?
bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine has a molecular weight of 315.37 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[4.1.0]hepta-1,3,5-trien-7-one;1,2-diethoxybenzene;N-methylidenehydroxylamine is sourced from PubChem (CID 174482402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).