6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C17H11BrN2O3 — CID 3619667

IUPAC6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2C1c1cccc(Br)c1)OCO3
InChIInChI=1S/C17H11BrN2O3/c18-10-3-1-2-9(4-10)16-11-5-14-15(22-8-21-14)6-13(11)23-17(20)12(16)7-19/h1-6,16H,8,20H2
InChIKeyBSBMOMVOGHVHAY-UHFFFAOYSA-N
MW371.19 g/mol
LogP3.40
Rot. Bonds1

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

6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 3619667) has the molecular formula C17H11BrN2O3 and a molecular weight of 371.19 g/mol. Its IUPAC name is 6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID3619667
Molecular FormulaC17H11BrN2O3
Molecular Weight371.19 g/mol
Exact Mass370.00
IUPAC Name6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESN#CC1=C(N)Oc2cc3c(cc2C1c1cccc(Br)c1)OCO3
InChIInChI=1S/C17H11BrN2O3/c18-10-3-1-2-9(4-10)16-11-5-14-15(22-8-21-14)6-13(11)23-17(20)12(16)7-19/h1-6,16H,8,20H2
InChIKeyBSBMOMVOGHVHAY-UHFFFAOYSA-N
XLogP3.40
TPSA77.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.19
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of 6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 3619667) is 6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for 6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for 6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is N#CC1=C(N)Oc2cc3c(cc2C1c1cccc(Br)c1)OCO3.
What is the InChIKey of 6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is BSBMOMVOGHVHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrN2O3/c18-10-3-1-2-9(4-10)16-11-5-14-15(22-8-21-14)6-13(11)23-17(20)12(16)7-19/h1-6,16H,8,20H2.
What are the key properties of 6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 371.19 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3-bromophenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 3619667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).