7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one

C18H14N2O7 — CID 10642881

IUPAC7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2oc1=O
InChIInChI=1S/C18H14N2O7/c1-10-11(2)18(21)27-17-8-15(3-4-16(10)17)26-9-12-5-13(19(22)23)7-14(6-12)20(24)25/h3-8H,9H2,1-2H3
InChIKeyDQTHWPVVIBFRCG-UHFFFAOYSA-N
MW370.32 g/mol
LogP3.81
Rot. Bonds5

About 7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one

7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one (PubChem CID 10642881) has the molecular formula C18H14N2O7 and a molecular weight of 370.32 g/mol. Its IUPAC name is 7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one
PubChem CID10642881
Molecular FormulaC18H14N2O7
Molecular Weight370.32 g/mol
Exact Mass370.08
IUPAC Name7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2oc1=O
InChIInChI=1S/C18H14N2O7/c1-10-11(2)18(21)27-17-8-15(3-4-16(10)17)26-9-12-5-13(19(22)23)7-14(6-12)20(24)25/h3-8H,9H2,1-2H3
InChIKeyDQTHWPVVIBFRCG-UHFFFAOYSA-N
XLogP3.81
TPSA125.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.32
LogP ≤ 53.81
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'}

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Related Compounds

ethyl [(4-methyl-6-nitro-2-oxo-2H-chromen-7-yl)oxy]acetate
CID 734975
3,4-Dimethyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 939812
4-Methyl-7-(4-nitro-2-(trifluoromethyl)phenoxy)-2H-chromen-2-one
CID 1323001
7-(2,4-dinitrophenoxy)-4-methyl-2H-chromen-2-one
CID 3121201
7-hydroxy-4-(4-nitrophenyl)-2H-chromen-2-one
CID 5682293
(3,4-Dimethyl-2-oxochromen-7-yl) 4-nitrobenzenesulfonate
CID 10339427
4-Methyl-3-(3-nitrobenzyl)-2-oxo-2h-chromen-7-yl dimethylcarbamate
CID 59139251
2-[4,8-Dimethyl-7-[(3-nitrophenyl)methoxy]-2-oxochromen-3-yl]acetic acid
CID 153356316
7-(2,4-dinitrophenoxy)-2H-chromen-2-one
CID 1908550
4-Methyl-7-[(3-nitrophenyl)methoxy]chromen-2-one
CID 894515
3-(4-Nitro-benzyloxy)-7,8,9,10-tetrahydro-benzo[c]chromen-6-one
CID 997475
Ethyl 3-[4-methyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl]propanoate
CID 1295508

Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one (CID 10642881) is 7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2oc1=O.
What is the InChIKey of 7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one?
The InChIKey is DQTHWPVVIBFRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O7/c1-10-11(2)18(21)27-17-8-15(3-4-16(10)17)26-9-12-5-13(19(22)23)7-14(6-12)20(24)25/h3-8H,9H2,1-2H3.
What are the key properties of 7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one?
7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one has a molecular weight of 370.32 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dinitrophenyl)methoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 10642881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).