2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline

C20H16N2O5 — CID 9447581

IUPAC2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline
SMILESCOc1cc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)cc2c1OCCO2
InChIInChI=1S/C20H16N2O5/c1-25-18-11-13(12-19-20(18)27-10-9-26-19)5-6-14-7-8-15-16(21-14)3-2-4-17(15)22(23)24/h2-8,11-12H,9-10H2,1H3/b6-5+
InChIKeyXVCWXMKDIIUYTP-AATRIKPKSA-N
MW364.36 g/mol
LogP4.09
Rot. Bonds4

About 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline

2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline (PubChem CID 9447581) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline.

Molecular Properties

Compound Name2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline
PubChem CID9447581
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline
SMILESCOc1cc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)cc2c1OCCO2
InChIInChI=1S/C20H16N2O5/c1-25-18-11-13(12-19-20(18)27-10-9-26-19)5-6-14-7-8-15-16(21-14)3-2-4-17(15)22(23)24/h2-8,11-12H,9-10H2,1H3/b6-5+
InChIKeyXVCWXMKDIIUYTP-AATRIKPKSA-N
XLogP4.09
TPSA83.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinoline
CID 5739621
6-Methoxy-2-(3,4,5-trimethoxyphenoxy)quinolin-5-amine
CID 54578669
Quinoline, 2-[2-[4-(dodecyloxy)-3-methoxyphenyl]ethenyl]-
CID 54406223
2-[2-methoxy-4-[(E)-2-(8-nitroquinolin-2-yl)ethenyl]phenoxy]acetonitrile
CID 6223643
2-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinoline
CID 44348589
N1-(1,2,3,4-Tetrahydroacridin-9-yl)-N6-(3,4,5-trimethoxybenzyl)hexane-1,6-diamine
CID 51346907
N1-(1,2,3,4-Tetrahydroacridin-9-yl)-N7-(3,4,5-trimethoxybenzyl)heptane-1,7-diamine
CID 53321797
N1-(1,2,3,4-Tetrahydroacridin-9-yl)-N8-(3,4,5-trimethoxybenzyl)octane-1,8-diamine
CID 53324469
2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-N,N-diethyl-3-methylquinolin-5-amine
CID 60141295
2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-N-ethyl-3-methyl-N-(oxan-4-ylmethyl)quinolin-5-amine
CID 70681899
N-(cyclopropylmethyl)-2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-3-methyl-N-(oxan-4-yl)quinolin-5-amine
CID 70681900
2-[2,6-dimethoxy-4-(methoxymethyl)phenoxy]-N-ethyl-3-methyl-N-(oxan-4-yl)quinolin-5-amine
CID 70686154

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline?
The IUPAC name of 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline (CID 9447581) is 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline.
What is the SMILES notation for 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline?
The canonical SMILES for 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline is COc1cc(/C=C/c2ccc3c([N+](=O)[O-])cccc3n2)cc2c1OCCO2.
What is the InChIKey of 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline?
The InChIKey is XVCWXMKDIIUYTP-AATRIKPKSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-25-18-11-13(12-19-20(18)27-10-9-26-19)5-6-14-7-8-15-16(21-14)3-2-4-17(15)22(23)24/h2-8,11-12H,9-10H2,1H3/b6-5+.
What are the key properties of 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline?
2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline has a molecular weight of 364.36 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethenyl]-5-nitroquinoline is sourced from PubChem (CID 9447581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).