6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C20H15BrN2O4 — CID 2942317

IUPAC6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESC=CCOc1ccc(Br)cc1C1C(C#N)=C(N)Oc2cc3c(cc21)OCO3
InChIInChI=1S/C20H15BrN2O4/c1-2-5-24-15-4-3-11(21)6-12(15)19-13-7-17-18(26-10-25-17)8-16(13)27-20(23)14(19)9-22/h2-4,6-8,19H,1,5,10,23H2
InChIKeyCBODAIUKNRIZOW-UHFFFAOYSA-N
MW427.25 g/mol
LogP3.96
Rot. Bonds4

About 6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 2942317) has the molecular formula C20H15BrN2O4 and a molecular weight of 427.25 g/mol. Its IUPAC name is 6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID2942317
Molecular FormulaC20H15BrN2O4
Molecular Weight427.25 g/mol
Exact Mass426.02
IUPAC Name6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESC=CCOc1ccc(Br)cc1C1C(C#N)=C(N)Oc2cc3c(cc21)OCO3
InChIInChI=1S/C20H15BrN2O4/c1-2-5-24-15-4-3-11(21)6-12(15)19-13-7-17-18(26-10-25-17)8-16(13)27-20(23)14(19)9-22/h2-4,6-8,19H,1,5,10,23H2
InChIKeyCBODAIUKNRIZOW-UHFFFAOYSA-N
XLogP3.96
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.25
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(8R)-6-amino-8-(2,5-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014603
(8R)-6-amino-8-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126101257
(8S)-6-amino-8-(3,4-dimethoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 7014590
(8S)-6-amino-8-(3-ethoxy-4-hydroxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51983901
(8S)-6-amino-8-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126106211
6-amino-8-naphthalen-1-yl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 3153308
(8S)-6-amino-8-phenyl-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 51973770
2-amino-4-(5-bromo-2-phenylmethoxyphenyl)-7-hydroxy-4H-chromene-3-carbonitrile
CID 5079449
(4R)-2-amino-4-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 126129261
(8S)-6-amino-8-(4-chlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 752464
(8R)-6-amino-8-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 126108935
(8S)-6-amino-8-(2,4-dichlorophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
CID 2194496

Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of 6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 2942317) is 6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for 6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for 6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is C=CCOc1ccc(Br)cc1C1C(C#N)=C(N)Oc2cc3c(cc21)OCO3.
What is the InChIKey of 6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is CBODAIUKNRIZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4/c1-2-5-24-15-4-3-11(21)6-12(15)19-13-7-17-18(26-10-25-17)8-16(13)27-20(23)14(19)9-22/h2-4,6-8,19H,1,5,10,23H2.
What are the key properties of 6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 427.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(5-bromo-2-prop-2-enoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 2942317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).