2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione

C19H12N2O7 — CID 4546029

IUPAC2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione
SMILESCOc1ccc2c(CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc(=O)oc2c1
InChIInChI=1S/C19H12N2O7/c1-27-12-3-5-13-10(6-17(22)28-16(13)8-12)9-20-18(23)14-4-2-11(21(25)26)7-15(14)19(20)24/h2-8H,9H2,1H3
InChIKeyYECHCUNKXBZYSX-UHFFFAOYSA-N
MW380.31 g/mol
LogP2.51
Rot. Bonds4

About 2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione

2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione (PubChem CID 4546029) has the molecular formula C19H12N2O7 and a molecular weight of 380.31 g/mol. Its IUPAC name is 2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione
PubChem CID4546029
Molecular FormulaC19H12N2O7
Molecular Weight380.31 g/mol
Exact Mass380.06
IUPAC Name2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione
SMILESCOc1ccc2c(CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc(=O)oc2c1
InChIInChI=1S/C19H12N2O7/c1-27-12-3-5-13-10(6-17(22)28-16(13)8-12)9-20-18(23)14-4-2-11(21(25)26)7-15(14)19(20)24/h2-8H,9H2,1H3
InChIKeyYECHCUNKXBZYSX-UHFFFAOYSA-N
XLogP2.51
TPSA119.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]chromen-2-one
CID 8590683
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
1-[(7-methoxy-2-oxochromen-4-yl)methyl]-3-methylimidazolidine-2,4,5-trione
CID 7756897
2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-5-nitroisoindole-1,3-dione
CID 30552344
4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one
CID 7991301
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
3-[(7-methoxy-2-oxochromen-4-yl)methyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 3886642
(5R)-3-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 7242212
(7-methoxy-2-oxochromen-4-yl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 41178785
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
(7-methoxy-2-oxochromen-4-yl)methyl 2-[(3-nitrobenzoyl)amino]acetate
CID 9269525
(7-methoxy-2-oxochromen-4-yl)methyl 5-[(1,3-dioxoisoindol-2-yl)methyl]-2-methoxybenzoate
CID 3911944

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione (CID 4546029) is 2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione is COc1ccc2c(CN3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)cc(=O)oc2c1.
What is the InChIKey of 2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione?
The InChIKey is YECHCUNKXBZYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O7/c1-27-12-3-5-13-10(6-17(22)28-16(13)8-12)9-20-18(23)14-4-2-11(21(25)26)7-15(14)19(20)24/h2-8H,9H2,1H3.
What are the key properties of 2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione?
2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione has a molecular weight of 380.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methoxy-2-oxochromen-4-yl)methyl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 4546029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).