(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate

C17H14ClNO2 — CID 1482817

IUPAC(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate
SMILESO=C(ON=C1CCCc2ccccc21)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO2/c18-14-8-3-7-13(11-14)17(20)21-19-16-10-4-6-12-5-1-2-9-15(12)16/h1-3,5,7-9,11H,4,6,10H2
InChIKeyLAMHKUBSEMGAIF-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.24
Rot. Bonds2

About (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate

(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate (PubChem CID 1482817) has the molecular formula C17H14ClNO2 and a molecular weight of 299.76 g/mol. Its IUPAC name is (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate.

Molecular Properties

Compound Name(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate
PubChem CID1482817
Molecular FormulaC17H14ClNO2
Molecular Weight299.76 g/mol
Exact Mass299.07
IUPAC Name(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate
SMILESO=C(ON=C1CCCc2ccccc21)c1cccc(Cl)c1
InChIInChI=1S/C17H14ClNO2/c18-14-8-3-7-13(11-14)17(20)21-19-16-10-4-6-12-5-1-2-9-15(12)16/h1-3,5,7-9,11H,4,6,10H2
InChIKeyLAMHKUBSEMGAIF-UHFFFAOYSA-N
XLogP4.24
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate?
The IUPAC name of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate (CID 1482817) is (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate.
What is the SMILES notation for (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate?
The canonical SMILES for (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate is O=C(ON=C1CCCc2ccccc21)c1cccc(Cl)c1.
What is the InChIKey of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate?
The InChIKey is LAMHKUBSEMGAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO2/c18-14-8-3-7-13(11-14)17(20)21-19-16-10-4-6-12-5-1-2-9-15(12)16/h1-3,5,7-9,11H,4,6,10H2.
What are the key properties of (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate?
(3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate has a molecular weight of 299.76 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydro-2H-naphthalen-1-ylideneamino) 3-chlorobenzoate is sourced from PubChem (CID 1482817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).