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

C12H16N2 — CID 115554372

IUPAC6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
SMILESCc1cccc2c1NCC1(CC1)CN2
InChIInChI=1S/C12H16N2/c1-9-3-2-4-10-11(9)14-8-12(5-6-12)7-13-10/h2-4,13-14H,5-8H2,1H3
InChIKeyBTVLKXDFLZRTHE-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.61
Rot. Bonds

About 6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]

6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] (PubChem CID 115554372) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane].

Molecular Properties

Compound Name6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
PubChem CID115554372
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
SMILESCc1cccc2c1NCC1(CC1)CN2
InChIInChI=1S/C12H16N2/c1-9-3-2-4-10-11(9)14-8-12(5-6-12)7-13-10/h2-4,13-14H,5-8H2,1H3
InChIKeyBTVLKXDFLZRTHE-UHFFFAOYSA-N
XLogP2.61
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] with MolForge

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Related Compounds

spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]-6-ol
CID 115099509
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-6-ol
CID 115099268
6-methylspiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopropane]
CID 115099084
6-methoxyspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]
CID 113393267
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cycloheptane]-2-one
CID 115554293
6-methylspiro[4,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclohexane]-2-one
CID 115554290
5,6-dimethylspiro[2,4-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115099504
methyl spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclohexane]-6-carboxylate
CID 115100140
6-methylspiro[1,2,3,5-tetrahydro-1,5-benzodiazepine-4,1'-cyclohexane]
CID 115554350
5-methylspiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopropane]
CID 115096973
3-ethyl-6-methyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 115554343
9-chlorospiro[4,5-dihydro-2H-1,5-benzoxazepine-3,1'-cyclopropane]
CID 115099036

Frequently Asked Questions

What is the IUPAC name of 6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
The IUPAC name of 6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] (CID 115554372) is 6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane].
What is the SMILES notation for 6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
The canonical SMILES for 6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] is Cc1cccc2c1NCC1(CC1)CN2.
What is the InChIKey of 6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
The InChIKey is BTVLKXDFLZRTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-9-3-2-4-10-11(9)14-8-12(5-6-12)7-13-10/h2-4,13-14H,5-8H2,1H3.
What are the key properties of 6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] has a molecular weight of 188.27 g/mol, XLogP of 2.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] is sourced from PubChem (CID 115554372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).