8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

C19H15BrN2O5 — CID 123261107

IUPAC8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILES[H]/N=C1\Oc2cc3c(cc2C(c2cc(Br)c(OC)c(OC)c2)C1C#N)OCO3
InChIInChI=1S/C19H15BrN2O5/c1-23-16-4-9(3-12(20)18(16)24-2)17-10-5-14-15(26-8-25-14)6-13(10)27-19(22)11(17)7-21/h3-6,11,17,22H,8H2,1-2H3/b22-19-
InChIKeyHNHDQKYFDGUYCR-QOCHGBHMSA-N
MW431.24 g/mol
LogP3.84
Rot. Bonds3

About 8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile

8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (PubChem CID 123261107) has the molecular formula C19H15BrN2O5 and a molecular weight of 431.24 g/mol. Its IUPAC name is 8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.

Molecular Properties

Compound Name8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
PubChem CID123261107
Molecular FormulaC19H15BrN2O5
Molecular Weight431.24 g/mol
Exact Mass430.02
IUPAC Name8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile
SMILES[H]/N=C1\Oc2cc3c(cc2C(c2cc(Br)c(OC)c(OC)c2)C1C#N)OCO3
InChIInChI=1S/C19H15BrN2O5/c1-23-16-4-9(3-12(20)18(16)24-2)17-10-5-14-15(26-8-25-14)6-13(10)27-19(22)11(17)7-21/h3-6,11,17,22H,8H2,1-2H3/b22-19-
InChIKeyHNHDQKYFDGUYCR-QOCHGBHMSA-N
XLogP3.84
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.24
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The IUPAC name of 8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile (CID 123261107) is 8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile.
What is the SMILES notation for 8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The canonical SMILES for 8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is [H]/N=C1\Oc2cc3c(cc2C(c2cc(Br)c(OC)c(OC)c2)C1C#N)OCO3.
What is the InChIKey of 8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
The InChIKey is HNHDQKYFDGUYCR-QOCHGBHMSA-N. The full InChI is InChI=1S/C19H15BrN2O5/c1-23-16-4-9(3-12(20)18(16)24-2)17-10-5-14-15(26-8-25-14)6-13(10)27-19(22)11(17)7-21/h3-6,11,17,22H,8H2,1-2H3/b22-19-.
What are the key properties of 8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile?
8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile has a molecular weight of 431.24 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-bromo-4,5-dimethoxyphenyl)-6-imino-7,8-dihydro-[1,3]dioxolo[4,5-g]chromene-7-carbonitrile is sourced from PubChem (CID 123261107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).