(2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate

C16H12ClNO3 — CID 840067

IUPAC(2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate
SMILESO=C(ON=C1CCOc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C16H12ClNO3/c17-13-7-3-1-5-11(13)16(19)21-18-14-9-10-20-15-8-4-2-6-12(14)15/h1-8H,9-10H2
InChIKeyJZQKLCWYKDKUQH-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.68
Rot. Bonds2

About (2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate

(2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate (PubChem CID 840067) has the molecular formula C16H12ClNO3 and a molecular weight of 301.73 g/mol. Its IUPAC name is (2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate.

Molecular Properties

Compound Name(2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate
PubChem CID840067
Molecular FormulaC16H12ClNO3
Molecular Weight301.73 g/mol
Exact Mass301.05
IUPAC Name(2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate
SMILESO=C(ON=C1CCOc2ccccc21)c1ccccc1Cl
InChIInChI=1S/C16H12ClNO3/c17-13-7-3-1-5-11(13)16(19)21-18-14-9-10-20-15-8-4-2-6-12(14)15/h1-8H,9-10H2
InChIKeyJZQKLCWYKDKUQH-UHFFFAOYSA-N
XLogP3.68
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate?
The IUPAC name of (2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate (CID 840067) is (2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate.
What is the SMILES notation for (2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate?
The canonical SMILES for (2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate is O=C(ON=C1CCOc2ccccc21)c1ccccc1Cl.
What is the InChIKey of (2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate?
The InChIKey is JZQKLCWYKDKUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO3/c17-13-7-3-1-5-11(13)16(19)21-18-14-9-10-20-15-8-4-2-6-12(14)15/h1-8H,9-10H2.
What are the key properties of (2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate?
(2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate has a molecular weight of 301.73 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dihydrochromen-4-ylideneamino) 2-chlorobenzoate is sourced from PubChem (CID 840067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).