7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one

C16H10ClNO5 — CID 142651076

IUPAC7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one
SMILESNc1cc2oc(-c3ccc4c(c3)OCO4)c(O)c(=O)c2cc1Cl
InChIInChI=1S/C16H10ClNO5/c17-9-4-8-12(5-10(9)18)23-16(15(20)14(8)19)7-1-2-11-13(3-7)22-6-21-11/h1-5,20H,6,18H2
InChIKeyPHWRTUNEZBPOSP-UHFFFAOYSA-N
MW331.71 g/mol
LogP3.13
Rot. Bonds1

About 7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one

7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one (PubChem CID 142651076) has the molecular formula C16H10ClNO5 and a molecular weight of 331.71 g/mol. Its IUPAC name is 7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one.

Molecular Properties

Compound Name7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one
PubChem CID142651076
Molecular FormulaC16H10ClNO5
Molecular Weight331.71 g/mol
Exact Mass331.02
IUPAC Name7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one
SMILESNc1cc2oc(-c3ccc4c(c3)OCO4)c(O)c(=O)c2cc1Cl
InChIInChI=1S/C16H10ClNO5/c17-9-4-8-12(5-10(9)18)23-16(15(20)14(8)19)7-1-2-11-13(3-7)22-6-21-11/h1-5,20H,6,18H2
InChIKeyPHWRTUNEZBPOSP-UHFFFAOYSA-N
XLogP3.13
TPSA94.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.71
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2-(1,3-benzodioxol-5-yl)-3-hydroxychromen-4-one
CID 142651080
1-[2-(1,3-benzodioxol-5-yl)-3-hydroxy-4-oxochromen-6-yl]-3-(2,4-dichlorophenyl)urea
CID 18372844
2-(1,3-benzodioxol-5-yl)-3-hydroxy-8-methoxychromen-4-one
CID 18372889
3-amino-2-(1,3-benzodioxol-5-yl)chromen-4-one
CID 86100284
6-chloro-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-2-methylchromen-4-one
CID 58913613
4-(1,3-benzodioxol-5-yl)benzene-1,2-diamine
CID 22478061
4-(1,3-benzodioxol-5-yl)-2-chlorophenol
CID 39232296
2-(1,3-benzodioxol-5-yl)-5-hydroxy-3,7-dimethoxychromen-4-one
CID 5466137
2-(1,3-benzodioxol-5-yl)-3-benzoylchromen-4-one
CID 14385989
2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)furo[3,2-c]chromen-4-one
CID 127252711
3,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbut-2-enyl)chromen-4-one
CID 24825781
3,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one;methane
CID 157253645

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one?
The IUPAC name of 7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one (CID 142651076) is 7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one.
What is the SMILES notation for 7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one?
The canonical SMILES for 7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one is Nc1cc2oc(-c3ccc4c(c3)OCO4)c(O)c(=O)c2cc1Cl.
What is the InChIKey of 7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one?
The InChIKey is PHWRTUNEZBPOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClNO5/c17-9-4-8-12(5-10(9)18)23-16(15(20)14(8)19)7-1-2-11-13(3-7)22-6-21-11/h1-5,20H,6,18H2.
What are the key properties of 7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one?
7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one has a molecular weight of 331.71 g/mol, XLogP of 3.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-(1,3-benzodioxol-5-yl)-6-chloro-3-hydroxychromen-4-one is sourced from PubChem (CID 142651076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).