spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]

C11H14N2 — CID 131150820

IUPACspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]
SMILESc1ccc2c(c1)NCCC1(CC1)N2
InChIInChI=1S/C11H14N2/c1-2-4-10-9(3-1)12-8-7-11(13-10)5-6-11/h1-4,12-13H,5-8H2
InChIKeyBQQALSLTHFFLKS-UHFFFAOYSA-N
MW174.25 g/mol
LogP2.45
Rot. Bonds

About spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]

spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane] (PubChem CID 131150820) has the molecular formula C11H14N2 and a molecular weight of 174.25 g/mol. Its IUPAC name is spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane].

Molecular Properties

Compound Namespiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]
PubChem CID131150820
Molecular FormulaC11H14N2
Molecular Weight174.25 g/mol
Exact Mass174.12
IUPAC Namespiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]
SMILESc1ccc2c(c1)NCCC1(CC1)N2
InChIInChI=1S/C11H14N2/c1-2-4-10-9(3-1)12-8-7-11(13-10)5-6-11/h1-4,12-13H,5-8H2
InChIKeyBQQALSLTHFFLKS-UHFFFAOYSA-N
XLogP2.45
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.25
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane] with MolForge

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Related Compounds

7-chlorospiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclopropane]
CID 131001610
molecular hydrogen;1,2,3,4-tetrahydroquinoxaline
CID 143824741
1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
CID 2771763
6-methylspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
CID 115554350
5,5-dimethylspiro[3,4-dihydro-1H-1-benzazepine-2,1'-cyclohexane]
CID 134969399
6-propan-2-yloxyspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
CID 113393610
7,8-dimethoxyspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
CID 83002006
5,8,21,24,27-pentaoxa-2,11,18,30-tetrazatricyclo[29.4.0.012,17]pentatriaconta-1(35),12,14,16,31,33-hexaene
CID 11283208
4,4-dimethyl-1,2,3,5-tetrahydro-1-benzazepine;ethane
CID 142006260
spiro[3,4-dihydro-1H-quinoxaline-2,1'-cyclopropane]-5-ol
CID 115096997
spiro[3,5-dihydro-1H-1,5-benzodiazepine-4,1'-cyclohexane]-2-one
CID 79291428
7-fluoro-8-methylspiro[1,3,4,5-tetrahydro-1,5-benzodiazepine-2,1'-cyclobutane]
CID 103594604

Frequently Asked Questions

What is the IUPAC name of spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]?
The IUPAC name of spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane] (CID 131150820) is spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane].
What is the SMILES notation for spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]?
The canonical SMILES for spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane] is c1ccc2c(c1)NCCC1(CC1)N2.
What is the InChIKey of spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]?
The InChIKey is BQQALSLTHFFLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2/c1-2-4-10-9(3-1)12-8-7-11(13-10)5-6-11/h1-4,12-13H,5-8H2.
What are the key properties of spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane]?
spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane] has a molecular weight of 174.25 g/mol, XLogP of 2.45, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclopropane] is sourced from PubChem (CID 131150820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).