4-(5-aminopentoxy)-6-chlorochromen-2-one

C14H16ClNO3 — CID 11173576

IUPAC4-(5-aminopentoxy)-6-chlorochromen-2-one
SMILESNCCCCCOc1cc(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C14H16ClNO3/c15-10-4-5-12-11(8-10)13(9-14(17)19-12)18-7-3-1-2-6-16/h4-5,8-9H,1-3,6-7,16H2
InChIKeyBVBLVONQDBBRKB-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.95
Rot. Bonds6

About 4-(5-aminopentoxy)-6-chlorochromen-2-one

4-(5-aminopentoxy)-6-chlorochromen-2-one (PubChem CID 11173576) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 4-(5-aminopentoxy)-6-chlorochromen-2-one.

Molecular Properties

Compound Name4-(5-aminopentoxy)-6-chlorochromen-2-one
PubChem CID11173576
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name4-(5-aminopentoxy)-6-chlorochromen-2-one
SMILESNCCCCCOc1cc(=O)oc2ccc(Cl)cc12
InChIInChI=1S/C14H16ClNO3/c15-10-4-5-12-11(8-10)13(9-14(17)19-12)18-7-3-1-2-6-16/h4-5,8-9H,1-3,6-7,16H2
InChIKeyBVBLVONQDBBRKB-UHFFFAOYSA-N
XLogP2.95
TPSA65.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(5-aminopentoxy)-6-chlorochromen-2-one?
The IUPAC name of 4-(5-aminopentoxy)-6-chlorochromen-2-one (CID 11173576) is 4-(5-aminopentoxy)-6-chlorochromen-2-one.
What is the SMILES notation for 4-(5-aminopentoxy)-6-chlorochromen-2-one?
The canonical SMILES for 4-(5-aminopentoxy)-6-chlorochromen-2-one is NCCCCCOc1cc(=O)oc2ccc(Cl)cc12.
What is the InChIKey of 4-(5-aminopentoxy)-6-chlorochromen-2-one?
The InChIKey is BVBLVONQDBBRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c15-10-4-5-12-11(8-10)13(9-14(17)19-12)18-7-3-1-2-6-16/h4-5,8-9H,1-3,6-7,16H2.
What are the key properties of 4-(5-aminopentoxy)-6-chlorochromen-2-one?
4-(5-aminopentoxy)-6-chlorochromen-2-one has a molecular weight of 281.74 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-aminopentoxy)-6-chlorochromen-2-one is sourced from PubChem (CID 11173576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).