(3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

C17H15N3O — CID 58794290

IUPAC(3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILES[C-]#[N+]c1ccc(C(=O)N2CCCc3ccccc32)cc1N
InChIInChI=1S/C17H15N3O/c1-19-15-9-8-13(11-14(15)18)17(21)20-10-4-6-12-5-2-3-7-16(12)20/h2-3,5,7-9,11H,4,6,10,18H2
InChIKeyBHHIRQBSVBHBHG-UHFFFAOYSA-N
MW277.33 g/mol
LogP3.41
Rot. Bonds1

About (3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone

(3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (PubChem CID 58794290) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is (3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.

Molecular Properties

Compound Name(3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
PubChem CID58794290
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name(3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
SMILES[C-]#[N+]c1ccc(C(=O)N2CCCc3ccccc32)cc1N
InChIInChI=1S/C17H15N3O/c1-19-15-9-8-13(11-14(15)18)17(21)20-10-4-6-12-5-2-3-7-16(12)20/h2-3,5,7-9,11H,4,6,10,18H2
InChIKeyBHHIRQBSVBHBHG-UHFFFAOYSA-N
XLogP3.41
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(3-amino-4-fluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 23120300
(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10587836
3,4-dihydro-2H-quinolin-1-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107021556
(3-chloro-4-methylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 806851
[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292
3,4-dihydro-2H-quinolin-1-yl-(3-methylphenyl)methanone
CID 669077
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
3-amino-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]benzamide
CID 19607806
(2-amino-1,3-benzothiazol-6-yl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110451226
(4-amino-3-methylphenyl)-(2,3-dihydroindol-1-yl)methanone
CID 16794713

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The IUPAC name of (3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone (CID 58794290) is (3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone.
What is the SMILES notation for (3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The canonical SMILES for (3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is [C-]#[N+]c1ccc(C(=O)N2CCCc3ccccc32)cc1N.
What is the InChIKey of (3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
The InChIKey is BHHIRQBSVBHBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-19-15-9-8-13(11-14(15)18)17(21)20-10-4-6-12-5-2-3-7-16(12)20/h2-3,5,7-9,11H,4,6,10,18H2.
What are the key properties of (3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone?
(3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone has a molecular weight of 277.33 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone is sourced from PubChem (CID 58794290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).