chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid

C9H13BClNO — CID 123707999

IUPACchloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid
SMILES[H]/N=C1/C=C(/B(O)Cl)C=C(C)CCC1
InChIInChI=1S/C9H13BClNO/c1-7-3-2-4-9(12)6-8(5-7)10(11)13/h5-6,12-13H,2-4H2,1H3/b7-5?,8-6+,12-9+
InChIKeyFLVGGIFPNSRADA-OVEQMOJCSA-N
MW197.47 g/mol
LogP2.32
Rot. Bonds1

About chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid

chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid (PubChem CID 123707999) has the molecular formula C9H13BClNO and a molecular weight of 197.47 g/mol. Its IUPAC name is chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid.

Molecular Properties

Compound Namechloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid
PubChem CID123707999
Molecular FormulaC9H13BClNO
Molecular Weight197.47 g/mol
Exact Mass197.08
IUPAC Namechloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid
SMILES[H]/N=C1/C=C(/B(O)Cl)C=C(C)CCC1
InChIInChI=1S/C9H13BClNO/c1-7-3-2-4-9(12)6-8(5-7)10(11)13/h5-6,12-13H,2-4H2,1H3/b7-5?,8-6+,12-9+
InChIKeyFLVGGIFPNSRADA-OVEQMOJCSA-N
XLogP2.32
TPSA44.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(cyclohexen-1-yl)cyclohex-2-en-1-imine
CID 175712775
(4-iminocyclohexa-1,5-dien-1-yl)boronic acid
CID 68788750
4-methylcyclohex-3-ene-1,2-diimine
CID 143507678
3,5-dimethylcyclohex-2-en-1-imine
CID 12562472
ethane;6-methyl-2,3,4,5-tetrahydro-1H-indene
CID 144672111
1-methyl-3-propan-2-ylidenecyclopentene
CID 150029885
1-methyl-3-methylidenecyclooctene
CID 123505794
(1Z)-1-methyl-3-methylidenecyclotridecene
CID 164947331
3,8,9-trimethylbicyclo[5.2.0]nona-1(7),2-diene
CID 123867057
2-N-methyl-3,4,5,6-tetrahydroazocine-2,7-diimine
CID 123864882
methyl (2E)-2-chloro-2-(3-methylcyclopent-2-en-1-ylidene)acetate
CID 11975259
2-methylidenecyclopentan-1-imine
CID 142910632

Frequently Asked Questions

What is the IUPAC name of chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid?
The IUPAC name of chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid (CID 123707999) is chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid.
What is the SMILES notation for chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid?
The canonical SMILES for chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid is [H]/N=C1/C=C(/B(O)Cl)C=C(C)CCC1.
What is the InChIKey of chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid?
The InChIKey is FLVGGIFPNSRADA-OVEQMOJCSA-N. The full InChI is InChI=1S/C9H13BClNO/c1-7-3-2-4-9(12)6-8(5-7)10(11)13/h5-6,12-13H,2-4H2,1H3/b7-5?,8-6+,12-9+.
What are the key properties of chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid?
chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid has a molecular weight of 197.47 g/mol, XLogP of 2.32, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[(1Z)-3-imino-7-methylcycloocta-1,7-dien-1-yl]borinic acid is sourced from PubChem (CID 123707999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).