4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile

C18H12N2O5 — CID 27816570

IUPAC4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile
SMILESCCc1cc(=O)oc2cc(Oc3ccc(C#N)cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C18H12N2O5/c1-2-12-8-18(21)25-17-9-13(4-5-14(12)17)24-16-6-3-11(10-19)7-15(16)20(22)23/h3-9H,2H2,1H3
InChIKeyAKRWUJIDZZACNS-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.93
Rot. Bonds4

About 4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile

4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile (PubChem CID 27816570) has the molecular formula C18H12N2O5 and a molecular weight of 336.30 g/mol. Its IUPAC name is 4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile
PubChem CID27816570
Molecular FormulaC18H12N2O5
Molecular Weight336.30 g/mol
Exact Mass336.07
IUPAC Name4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile
SMILESCCc1cc(=O)oc2cc(Oc3ccc(C#N)cc3[N+](=O)[O-])ccc12
InChIInChI=1S/C18H12N2O5/c1-2-12-8-18(21)25-17-9-13(4-5-14(12)17)24-16-6-3-11(10-19)7-15(16)20(22)23/h3-9H,2H2,1H3
InChIKeyAKRWUJIDZZACNS-UHFFFAOYSA-N
XLogP3.93
TPSA106.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

4-(4-chloro-3-ethylphenoxy)-3-nitrobenzonitrile
CID 16960381
7-(4-methylsulfonyl-2-nitrophenoxy)-4-propylchromen-2-one
CID 9111663
4-(4-cyano-3-methylphenoxy)-3-nitrobenzonitrile
CID 81273442
4-[4-chloro-3-(4-cyano-2-nitrophenoxy)phenoxy]-3-nitrobenzonitrile
CID 23961758
4-[4-(2-methylbutan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 18207680
4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 2743410
4-[4-(chloromethyl)-2-nitrophenoxy]benzonitrile
CID 28964838
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
4-[(4-chloro-2-nitrophenoxy)methyl]-7-methoxychromen-2-one
CID 7979890
4-(6-chloro-2-ethylpyrimidin-4-yl)oxy-3-nitrobenzonitrile
CID 80938626
7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 7816839
6-(4-methyl-2-oxochromen-7-yl)oxy-3-nitropyridine-2-carbonitrile
CID 133499979

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile?
The IUPAC name of 4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile (CID 27816570) is 4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile is CCc1cc(=O)oc2cc(Oc3ccc(C#N)cc3[N+](=O)[O-])ccc12.
What is the InChIKey of 4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile?
The InChIKey is AKRWUJIDZZACNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O5/c1-2-12-8-18(21)25-17-9-13(4-5-14(12)17)24-16-6-3-11(10-19)7-15(16)20(22)23/h3-9H,2H2,1H3.
What are the key properties of 4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile?
4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile has a molecular weight of 336.30 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-2-oxochromen-7-yl)oxy-3-nitrobenzonitrile is sourced from PubChem (CID 27816570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).