N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine

C18H17NO2 — CID 77133271

IUPACN-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESON=C1CCc2c(OCC3Cc4ccccc43)cccc21
InChIInChI=1S/C18H17NO2/c20-19-17-9-8-16-15(17)6-3-7-18(16)21-11-13-10-12-4-1-2-5-14(12)13/h1-7,13,20H,8-11H2
InChIKeyRZXWMGVHOQNJTE-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.53
Rot. Bonds3

About N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine

N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine (PubChem CID 77133271) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
PubChem CID77133271
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC NameN-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine
SMILESON=C1CCc2c(OCC3Cc4ccccc43)cccc21
InChIInChI=1S/C18H17NO2/c20-19-17-9-8-16-15(17)6-3-7-18(16)21-11-13-10-12-4-1-2-5-14(12)13/h1-7,13,20H,8-11H2
InChIKeyRZXWMGVHOQNJTE-UHFFFAOYSA-N
XLogP3.53
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The IUPAC name of N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine (CID 77133271) is N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine.
What is the SMILES notation for N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The canonical SMILES for N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine is ON=C1CCc2c(OCC3Cc4ccccc43)cccc21.
What is the InChIKey of N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine?
The InChIKey is RZXWMGVHOQNJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c20-19-17-9-8-16-15(17)6-3-7-18(16)21-11-13-10-12-4-1-2-5-14(12)13/h1-7,13,20H,8-11H2.
What are the key properties of N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine?
N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine has a molecular weight of 279.34 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-2,3-dihydroinden-1-ylidene]hydroxylamine is sourced from PubChem (CID 77133271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).