azane;1-benzazocine

C11H12N2 — CID 172688974

IUPACazane;1-benzazocine
SMILESC1=C/C=N\c2ccccc2C=C1.N
InChIInChI=1S/C11H9N.H3N/c1-2-6-10-7-3-4-8-11(10)12-9-5-1;/h1-9H;1H3/b2-1?,5-1?,6-2?,9-5?,10-6?,12-9-,12-11-;
InChIKeyBPHAGWRODRHKJR-JYBGBPKOSA-N
MW172.23 g/mol
LogP3.13
Rot. Bonds

About azane;1-benzazocine

azane;1-benzazocine (PubChem CID 172688974) has the molecular formula C11H12N2 and a molecular weight of 172.23 g/mol. Its IUPAC name is azane;1-benzazocine.

Molecular Properties

Compound Nameazane;1-benzazocine
PubChem CID172688974
Molecular FormulaC11H12N2
Molecular Weight172.23 g/mol
Exact Mass172.10
IUPAC Nameazane;1-benzazocine
SMILESC1=C/C=N\c2ccccc2C=C1.N
InChIInChI=1S/C11H9N.H3N/c1-2-6-10-7-3-4-8-11(10)12-9-5-1;/h1-9H;1H3/b2-1?,5-1?,6-2?,9-5?,10-6?,12-9-,12-11-;
InChIKeyBPHAGWRODRHKJR-JYBGBPKOSA-N
XLogP3.13
TPSA47.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3Z,5Z)-1-benzazocine;hydrochloride
CID 19012256
(6E)-1,4-benzodiazonin-3-one
CID 67868082
8-iodo-1-benzazocine
CID 54001385
(4Z,6Z)-1,2-benzodiazonin-3-one
CID 140836179
tricyclo[14.4.0.02,7]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 123254733
1-benzazocine-10-carboxylic acid
CID 174417269
benzo[c][1,6]benzodiazocine
CID 609910
(4Z,6Z,8Z,10Z,12Z,18E,20Z)-2,3-dioxa-4,5,6,7,8-pentazabicyclo[20.4.0]hexacosa-1(26),4,6,8,10,12,14,16,18,20,22,24-dodecaene
CID 173008593
(5E,7Z,9Z,11Z,13E)-cyclododeca[b]pyridine
CID 91868291
(5Z,7Z,9Z,11Z,13Z,19Z,21Z,23Z)-2,3-dioxa-4,5,6,7-tetrazabicyclo[23.4.0]nonacosa-1(29),5,7,9,11,13,15,17,19,21,23,25,27-tridecaene
CID 173008582
5H-1-benzazocin-6-one
CID 68704953
(5Z,7Z,9Z,11Z,13Z)-2-oxa-3,4-diazabicyclo[13.4.0]nonadeca-1(19),3,5,7,9,11,13,15,17-nonaene
CID 87672269

Frequently Asked Questions

What is the IUPAC name of azane;1-benzazocine?
The IUPAC name of azane;1-benzazocine (CID 172688974) is azane;1-benzazocine.
What is the SMILES notation for azane;1-benzazocine?
The canonical SMILES for azane;1-benzazocine is C1=C/C=N\c2ccccc2C=C1.N.
What is the InChIKey of azane;1-benzazocine?
The InChIKey is BPHAGWRODRHKJR-JYBGBPKOSA-N. The full InChI is InChI=1S/C11H9N.H3N/c1-2-6-10-7-3-4-8-11(10)12-9-5-1;/h1-9H;1H3/b2-1?,5-1?,6-2?,9-5?,10-6?,12-9-,12-11-;.
What are the key properties of azane;1-benzazocine?
azane;1-benzazocine has a molecular weight of 172.23 g/mol, XLogP of 3.13, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane;1-benzazocine is sourced from PubChem (CID 172688974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).