3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one

C17H12N2O8 — CID 2253092

IUPAC3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one
SMILESCOc1cc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H12N2O8/c1-25-15-7-11(13(19(23)24)8-16(15)26-2)12-6-9-5-10(18(21)22)3-4-14(9)27-17(12)20/h3-8H,1-2H3
InChIKeySIDOWLWZPZFKJI-UHFFFAOYSA-N
MW372.29 g/mol
LogP3.29
Rot. Bonds5

About 3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one

3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one (PubChem CID 2253092) has the molecular formula C17H12N2O8 and a molecular weight of 372.29 g/mol. Its IUPAC name is 3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one.

Molecular Properties

Compound Name3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one
PubChem CID2253092
Molecular FormulaC17H12N2O8
Molecular Weight372.29 g/mol
Exact Mass372.06
IUPAC Name3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one
SMILESCOc1cc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C17H12N2O8/c1-25-15-7-11(13(19(23)24)8-16(15)26-2)12-6-9-5-10(18(21)22)3-4-14(9)27-17(12)20/h3-8H,1-2H3
InChIKeySIDOWLWZPZFKJI-UHFFFAOYSA-N
XLogP3.29
TPSA134.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.29
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

2-methoxy-5-nitro-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 15994043
N-[3-methoxy-4-(2-oxochromen-3-yl)phenyl]-2,4-dinitrobenzamide
CID 3814558
6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 170776276
3-(2-amino-1,3-thiazol-4-yl)-6-nitrochromen-2-one
CID 3123886
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-nitro-2-oxochromene-3-carboxamide
CID 1259055
4-methoxy-N-(6-nitro-2-oxochromen-3-yl)benzamide
CID 827907
1-(2-bromo-4,5-dimethoxyphenyl)-4,5-dimethoxy-2-nitrobenzene
CID 10408539
N'-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carbohydrazide
CID 3131118
6-nitro-2-oxochromene-3-carbonyl chloride
CID 12764546
3-(1H-benzimidazol-2-yl)-6-nitrochromen-2-one
CID 747782
N-(2,4-dinitrophenyl)-6-methoxy-2-oxochromene-3-carboxamide
CID 21205557
(4-methoxyphenyl)-(5-nitro-1-benzofuran-2-yl)methanone
CID 2728228

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one?
The IUPAC name of 3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one (CID 2253092) is 3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one.
What is the SMILES notation for 3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one?
The canonical SMILES for 3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one is COc1cc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one?
The InChIKey is SIDOWLWZPZFKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O8/c1-25-15-7-11(13(19(23)24)8-16(15)26-2)12-6-9-5-10(18(21)22)3-4-14(9)27-17(12)20/h3-8H,1-2H3.
What are the key properties of 3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one?
3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one has a molecular weight of 372.29 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dimethoxy-2-nitrophenyl)-6-nitrochromen-2-one is sourced from PubChem (CID 2253092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).