7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one

C21H13N3O7 — CID 133424636

IUPAC7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one
SMILESCc1cc([N+](=O)[O-])cnc1Oc1ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C21H13N3O7/c1-12-8-15(24(28)29)11-22-21(12)30-16-6-7-17-18(10-20(25)31-19(17)9-16)13-2-4-14(5-3-13)23(26)27/h2-11H,1H3
InChIKeyURQPERVTTDXENR-UHFFFAOYSA-N
MW419.35 g/mol
LogP4.77
Rot. Bonds5

About 7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one

7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one (PubChem CID 133424636) has the molecular formula C21H13N3O7 and a molecular weight of 419.35 g/mol. Its IUPAC name is 7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one.

Molecular Properties

Compound Name7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one
PubChem CID133424636
Molecular FormulaC21H13N3O7
Molecular Weight419.35 g/mol
Exact Mass419.08
IUPAC Name7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one
SMILESCc1cc([N+](=O)[O-])cnc1Oc1ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C21H13N3O7/c1-12-8-15(24(28)29)11-22-21(12)30-16-6-7-17-18(10-20(25)31-19(17)9-16)13-2-4-14(5-3-13)23(26)27/h2-11H,1H3
InChIKeyURQPERVTTDXENR-UHFFFAOYSA-N
XLogP4.77
TPSA138.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.35
LogP ≤ 54.77
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

3-chloro-5-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxy-1,2-thiazole-4-carbonitrile
CID 133424634
5-[(3-methyl-5-nitro-2-pyridinyl)oxy]-2,3-dihydroinden-1-one
CID 133486350
N-methyl-1-[3-[(3-methyl-5-nitro-2-pyridinyl)oxy]phenyl]methanamine
CID 106486385
7-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-(4-nitrophenyl)chromen-2-one
CID 112786090
N-(4-cyanophenyl)-2-[4-(4-nitrophenyl)-2-oxochromen-7-yl]oxyacetamide
CID 35775041
5-methyl-6-(4-nitrophenoxy)pyridine-3-carbaldehyde
CID 80631386
7-(5-bromopyrimidin-4-yl)oxy-4-methylchromen-2-one
CID 66317999
2-methyl-7-[(5-nitro-2-pyridinyl)oxy]-3-phenylchromen-4-one
CID 31255910
ethyl (2S)-2-[4-(3-nitrophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 1109317
7-[(3-amino-2-pyridinyl)oxy]-4-methylchromen-2-one
CID 16782298
6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile
CID 133499979
4-[[2-(4-methoxyphenyl)-4-nitrophenoxy]methyl]-7-methylchromen-2-one
CID 7991301

Frequently Asked Questions

What is the IUPAC name of 7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one?
The IUPAC name of 7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one (CID 133424636) is 7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one.
What is the SMILES notation for 7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one?
The canonical SMILES for 7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one is Cc1cc([N+](=O)[O-])cnc1Oc1ccc2c(-c3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1.
What is the InChIKey of 7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one?
The InChIKey is URQPERVTTDXENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N3O7/c1-12-8-15(24(28)29)11-22-21(12)30-16-6-7-17-18(10-20(25)31-19(17)9-16)13-2-4-14(5-3-13)23(26)27/h2-11H,1H3.
What are the key properties of 7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one?
7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one has a molecular weight of 419.35 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methyl-5-nitro-2-pyridinyl)oxy]-4-(4-nitrophenyl)chromen-2-one is sourced from PubChem (CID 133424636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).