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

C11H13IN2 — CID 115452187

IUPAC7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
SMILESIc1ccc2c(c1)NCC1(CC1)CN2
InChIInChI=1S/C11H13IN2/c12-8-1-2-9-10(5-8)14-7-11(3-4-11)6-13-9/h1-2,5,13-14H,3-4,6-7H2
InChIKeyDCVWYGIZUDMQFW-UHFFFAOYSA-N
MW300.14 g/mol
LogP2.91
Rot. Bonds

About 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]

7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] (PubChem CID 115452187) has the molecular formula C11H13IN2 and a molecular weight of 300.14 g/mol. Its IUPAC name is 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane].

Molecular Properties

Compound Name7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
PubChem CID115452187
Molecular FormulaC11H13IN2
Molecular Weight300.14 g/mol
Exact Mass300.01
IUPAC Name7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
SMILESIc1ccc2c(c1)NCC1(CC1)CN2
InChIInChI=1S/C11H13IN2/c12-8-1-2-9-10(5-8)14-7-11(3-4-11)6-13-9/h1-2,5,13-14H,3-4,6-7H2
InChIKeyDCVWYGIZUDMQFW-UHFFFAOYSA-N
XLogP2.91
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447307
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452175
8-fluoro-7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452194
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434699
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447294
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine
CID 115099979
7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
CID 115440802
7-methoxyspiro[1,2,4,5-tetrahydropyrido[2,3-b][1,4]diazepine-3,1'-cyclopropane]
CID 115452174
3-(5-chloro-2-methoxyphenyl)-6-iodo-1,2-dihydroindol-3-ol
CID 141045951
6-methylspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115554372
8-iodo-2-(trifluoromethyl)-6,11-dihydro-5H-pyrido[3,2-c][1,5]benzodiazepine
CID 66901596
7-bromo-1-methylspiro[4,5-dihydro-2H-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115098978

Frequently Asked Questions

What is the IUPAC name of 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
The IUPAC name of 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] (CID 115452187) is 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane].
What is the SMILES notation for 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
The canonical SMILES for 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] is Ic1ccc2c(c1)NCC1(CC1)CN2.
What is the InChIKey of 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
The InChIKey is DCVWYGIZUDMQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IN2/c12-8-1-2-9-10(5-8)14-7-11(3-4-11)6-13-9/h1-2,5,13-14H,3-4,6-7H2.
What are the key properties of 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]?
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] has a molecular weight of 300.14 g/mol, XLogP of 2.91, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane] is sourced from PubChem (CID 115452187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).