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

C18H14N2O4 — CID 56951977

IUPAC6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)c1
InChIInChI=1S/C18H14N2O4/c1-21-11-4-2-3-10(5-11)17-12-6-15-16(23-9-22-15)7-14(12)24-18(20)13(17)8-19/h2-7,17H,9,20H2,1H3
InChIKeyHLTIWUUAMXMQRC-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.64
Rot. Bonds2

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

6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 56951977) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID56951977
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)c1
InChIInChI=1S/C18H14N2O4/c1-21-11-4-2-3-10(5-11)17-12-6-15-16(23-9-22-15)7-14(12)24-18(20)13(17)8-19/h2-7,17H,9,20H2,1H3
InChIKeyHLTIWUUAMXMQRC-UHFFFAOYSA-N
XLogP2.64
TPSA86.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of 6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 56951977) is 6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for 6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for 6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is COc1cccc(C2C(C#N)=C(N)Oc3cc4c(cc32)OCO4)c1.
What is the InChIKey of 6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is HLTIWUUAMXMQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-21-11-4-2-3-10(5-11)17-12-6-15-16(23-9-22-15)7-14(12)24-18(20)13(17)8-19/h2-7,17H,9,20H2,1H3.
What are the key properties of 6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 322.32 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-8-(3-methoxyphenyl)-8H-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 56951977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).