7-methoxy-3-(4-nitrophenyl)chromen-2-one

C16H11NO5 — CID 934809

IUPAC7-methoxy-3-(4-nitrophenyl)chromen-2-one
SMILESCOc1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1
InChIInChI=1S/C16H11NO5/c1-21-13-7-4-11-8-14(16(18)22-15(11)9-13)10-2-5-12(6-3-10)17(19)20/h2-9H,1H3
InChIKeyZIXLQPRJKRBVHF-UHFFFAOYSA-N
MW297.27 g/mol
LogP3.38
Rot. Bonds3

About 7-methoxy-3-(4-nitrophenyl)chromen-2-one

7-methoxy-3-(4-nitrophenyl)chromen-2-one (PubChem CID 934809) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is 7-methoxy-3-(4-nitrophenyl)chromen-2-one.

Molecular Properties

Compound Name7-methoxy-3-(4-nitrophenyl)chromen-2-one
PubChem CID934809
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Name7-methoxy-3-(4-nitrophenyl)chromen-2-one
SMILESCOc1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1
InChIInChI=1S/C16H11NO5/c1-21-13-7-4-11-8-14(16(18)22-15(11)9-13)10-2-5-12(6-3-10)17(19)20/h2-9H,1H3
InChIKeyZIXLQPRJKRBVHF-UHFFFAOYSA-N
XLogP3.38
TPSA82.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Acenocoumarol
CID 54676537
(R)-Acenocoumarol
CID 54699177
5,7-dihydroxy-3-(4-nitrophenyl)-4H-chromen-4-one
CID 12241083
2,2-Dimethyl-7-[(4-nitrobenzyl)oxy]chroman-4-one
CID 2728601
ethyl 2-amino-7-hydroxy-4-(4-nitrophenyl)-4H-chromene-3-carboxylate
CID 2837573
4'-Nitro-5-hydroxyflavone
CID 11098040
4H-1-Benzopyran-4-one, 7-(acetyloxy)-3-(2-nitrophenoxy)-
CID 728401
7-Hydroxy-4'-nitroisoflavone
CID 7454026
7-[2-nitro-4-(trifluoromethyl)phenoxy]-2,3-dihydrocyclopenta[c]chromen-4(1H)-one
CID 1109318
3,3'-((4-nitrophenyl)methylene)bis(4-hydroxy-2H-chromen-2-one)
CID 54676522
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

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-3-(4-nitrophenyl)chromen-2-one?
The IUPAC name of 7-methoxy-3-(4-nitrophenyl)chromen-2-one (CID 934809) is 7-methoxy-3-(4-nitrophenyl)chromen-2-one.
What is the SMILES notation for 7-methoxy-3-(4-nitrophenyl)chromen-2-one?
The canonical SMILES for 7-methoxy-3-(4-nitrophenyl)chromen-2-one is COc1ccc2cc(-c3ccc([N+](=O)[O-])cc3)c(=O)oc2c1.
What is the InChIKey of 7-methoxy-3-(4-nitrophenyl)chromen-2-one?
The InChIKey is ZIXLQPRJKRBVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c1-21-13-7-4-11-8-14(16(18)22-15(11)9-13)10-2-5-12(6-3-10)17(19)20/h2-9H,1H3.
What are the key properties of 7-methoxy-3-(4-nitrophenyl)chromen-2-one?
7-methoxy-3-(4-nitrophenyl)chromen-2-one has a molecular weight of 297.27 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-3-(4-nitrophenyl)chromen-2-one is sourced from PubChem (CID 934809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).