3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one

C16H17ClN2O5 — CID 45104424

IUPAC3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one
SMILESCc1c(N2CCN(C(=O)CCl)CC2)c(=O)oc2cc(O)cc(O)c12
InChIInChI=1S/C16H17ClN2O5/c1-9-14-11(21)6-10(20)7-12(14)24-16(23)15(9)19-4-2-18(3-5-19)13(22)8-17/h6-7,20-21H,2-5,8H2,1H3
InChIKeyKYDUPNJDFRGPFD-UHFFFAOYSA-N
MW352.77 g/mol
LogP1.40
Rot. Bonds2

About 3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one

3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one (PubChem CID 45104424) has the molecular formula C16H17ClN2O5 and a molecular weight of 352.77 g/mol. Its IUPAC name is 3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one
PubChem CID45104424
Molecular FormulaC16H17ClN2O5
Molecular Weight352.77 g/mol
Exact Mass352.08
IUPAC Name3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one
SMILESCc1c(N2CCN(C(=O)CCl)CC2)c(=O)oc2cc(O)cc(O)c12
InChIInChI=1S/C16H17ClN2O5/c1-9-14-11(21)6-10(20)7-12(14)24-16(23)15(9)19-4-2-18(3-5-19)13(22)8-17/h6-7,20-21H,2-5,8H2,1H3
InChIKeyKYDUPNJDFRGPFD-UHFFFAOYSA-N
XLogP1.40
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.77
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one?
The IUPAC name of 3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one (CID 45104424) is 3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one?
The canonical SMILES for 3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one is Cc1c(N2CCN(C(=O)CCl)CC2)c(=O)oc2cc(O)cc(O)c12.
What is the InChIKey of 3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one?
The InChIKey is KYDUPNJDFRGPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O5/c1-9-14-11(21)6-10(20)7-12(14)24-16(23)15(9)19-4-2-18(3-5-19)13(22)8-17/h6-7,20-21H,2-5,8H2,1H3.
What are the key properties of 3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one?
3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one has a molecular weight of 352.77 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chloroacetyl)piperazin-1-yl]-5,7-dihydroxy-4-methylchromen-2-one is sourced from PubChem (CID 45104424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).