7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one

C19H16N4O7 — CID 170922108

IUPAC7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(C)/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C19H16N4O7/c1-11-7-19(24)30-18-9-14(4-5-15(11)18)29-10-12(2)20-21-16-6-3-13(22(25)26)8-17(16)23(27)28/h3-9,12H,10H2,1-2H3/b21-20+
InChIKeySFIXFXWDYSLCGP-QZQOTICOSA-N
MW412.36 g/mol
LogP4.47
Rot. Bonds7

About 7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one

7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one (PubChem CID 170922108) has the molecular formula C19H16N4O7 and a molecular weight of 412.36 g/mol. Its IUPAC name is 7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one
PubChem CID170922108
Molecular FormulaC19H16N4O7
Molecular Weight412.36 g/mol
Exact Mass412.10
IUPAC Name7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(C)/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C19H16N4O7/c1-11-7-19(24)30-18-9-14(4-5-15(11)18)29-10-12(2)20-21-16-6-3-13(22(25)26)8-17(16)23(27)28/h3-9,12H,10H2,1-2H3/b21-20+
InChIKeySFIXFXWDYSLCGP-QZQOTICOSA-N
XLogP4.47
TPSA150.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
methyl 3-[(2,4-dinitrophenyl)diazenyl]butanoate
CID 91435409
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(2-nitrophenyl)acetamide
CID 2925103
5-(4-methyl-2-oxochromen-7-yl)oxypentanenitrile
CID 60673473
4-methyl-7-[2-(6-nitro-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]chromen-2-one
CID 27311229
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
4-methyl-7-[(4-propan-2-ylphenyl)methoxy]chromen-2-one
CID 14798404
4-methyl-7-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methoxy]chromen-2-one
CID 46685912
4-methyl-7-[(4-nitrophenyl)methoxy]chromene-2-thione
CID 11771779
(2S)-N-(4-methyl-2-oxochromen-7-yl)-2-(4-nitrophenoxy)propanamide
CID 94332276
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
2-(4-methyl-2-oxochromen-7-yl)oxy-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 19191782

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one (CID 170922108) is 7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(C)/N=N/c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])ccc12.
What is the InChIKey of 7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one?
The InChIKey is SFIXFXWDYSLCGP-QZQOTICOSA-N. The full InChI is InChI=1S/C19H16N4O7/c1-11-7-19(24)30-18-9-14(4-5-15(11)18)29-10-12(2)20-21-16-6-3-13(22(25)26)8-17(16)23(27)28/h3-9,12H,10H2,1-2H3/b21-20+.
What are the key properties of 7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one?
7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one has a molecular weight of 412.36 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2,4-dinitrophenyl)diazenyl]propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 170922108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).