7-(isocyanatomethyl)quinoline

C11H8N2O — CID 117279781

IUPAC7-(isocyanatomethyl)quinoline
SMILESO=C=NCc1ccc2cccnc2c1
InChIInChI=1S/C11H8N2O/c14-8-12-7-9-3-4-10-2-1-5-13-11(10)6-9/h1-6H,7H2
InChIKeyRBLSVXHXJWVSOX-UHFFFAOYSA-N
MW184.20 g/mol
LogP2.07
Rot. Bonds2

About 7-(isocyanatomethyl)quinoline

7-(isocyanatomethyl)quinoline (PubChem CID 117279781) has the molecular formula C11H8N2O and a molecular weight of 184.20 g/mol. Its IUPAC name is 7-(isocyanatomethyl)quinoline.

Molecular Properties

Compound Name7-(isocyanatomethyl)quinoline
PubChem CID117279781
Molecular FormulaC11H8N2O
Molecular Weight184.20 g/mol
Exact Mass184.06
IUPAC Name7-(isocyanatomethyl)quinoline
SMILESO=C=NCc1ccc2cccnc2c1
InChIInChI=1S/C11H8N2O/c14-8-12-7-9-3-4-10-2-1-5-13-11(10)6-9/h1-6H,7H2
InChIKeyRBLSVXHXJWVSOX-UHFFFAOYSA-N
XLogP2.07
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-quinolin-7-ylacetaldehyde
CID 22630864
7-isocyanatoquinoline
CID 164643475
2-quinolin-7-ylacetic acid
CID 18675903
7-(isocyanatomethyl)isoquinoline
CID 117279780
3-quinolin-7-ylpropan-1-amine
CID 55268089
3-quinolin-7-ylpropanamide
CID 82578510
N-ethyl-2-quinolin-7-ylethanamine
CID 81224928
N-(quinolin-7-ylmethyl)cyclopropanamine
CID 78921001
1-(2-quinolin-7-ylethyl)cyclopropan-1-amine
CID 105466228
phenyl(quinolin-7-yl)diazene
CID 555553
N-(2-quinolin-7-ylethyl)cyclopropanamine
CID 81223999
formaldehyde;bis(7-nitroquinoline)
CID 174420238

Frequently Asked Questions

What is the IUPAC name of 7-(isocyanatomethyl)quinoline?
The IUPAC name of 7-(isocyanatomethyl)quinoline (CID 117279781) is 7-(isocyanatomethyl)quinoline.
What is the SMILES notation for 7-(isocyanatomethyl)quinoline?
The canonical SMILES for 7-(isocyanatomethyl)quinoline is O=C=NCc1ccc2cccnc2c1.
What is the InChIKey of 7-(isocyanatomethyl)quinoline?
The InChIKey is RBLSVXHXJWVSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O/c14-8-12-7-9-3-4-10-2-1-5-13-11(10)6-9/h1-6H,7H2.
What are the key properties of 7-(isocyanatomethyl)quinoline?
7-(isocyanatomethyl)quinoline has a molecular weight of 184.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(isocyanatomethyl)quinoline is sourced from PubChem (CID 117279781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).