5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine

C17H15ClN2O — CID 135862875

IUPAC5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine
SMILESClc1cccc2c1CO/C(=N\[C@@H]1CCc3ccccc31)N2
InChIInChI=1S/C17H15ClN2O/c18-14-6-3-7-15-13(14)10-21-17(19-15)20-16-9-8-11-4-1-2-5-12(11)16/h1-7,16H,8-10H2,(H,19,20)/t16-/m1/s1
InChIKeyMZSPUCISYOGZIO-MRXNPFEDSA-N
MW298.77 g/mol
LogP4.33
Rot. Bonds1

About 5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine

5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine (PubChem CID 135862875) has the molecular formula C17H15ClN2O and a molecular weight of 298.77 g/mol. Its IUPAC name is 5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine.

Molecular Properties

Compound Name5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine
PubChem CID135862875
Molecular FormulaC17H15ClN2O
Molecular Weight298.77 g/mol
Exact Mass298.09
IUPAC Name5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine
SMILESClc1cccc2c1CO/C(=N\[C@@H]1CCc3ccccc31)N2
InChIInChI=1S/C17H15ClN2O/c18-14-6-3-7-15-13(14)10-21-17(19-15)20-16-9-8-11-4-1-2-5-12(11)16/h1-7,16H,8-10H2,(H,19,20)/t16-/m1/s1
InChIKeyMZSPUCISYOGZIO-MRXNPFEDSA-N
XLogP4.33
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine?
The IUPAC name of 5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine (CID 135862875) is 5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine.
What is the SMILES notation for 5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine?
The canonical SMILES for 5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine is Clc1cccc2c1CO/C(=N\[C@@H]1CCc3ccccc31)N2.
What is the InChIKey of 5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine?
The InChIKey is MZSPUCISYOGZIO-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H15ClN2O/c18-14-6-3-7-15-13(14)10-21-17(19-15)20-16-9-8-11-4-1-2-5-12(11)16/h1-7,16H,8-10H2,(H,19,20)/t16-/m1/s1.
What are the key properties of 5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine?
5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine has a molecular weight of 298.77 g/mol, XLogP of 4.33, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-1,4-dihydro-3,1-benzoxazin-2-imine is sourced from PubChem (CID 135862875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).