(2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene

C14H12N4O4 — CID 44889994

IUPAC(2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene
SMILESO=[N+]([O-])c1ccc(CCn2nc3c(n2)[C@H]2O[C@H]2C2O[C@H]32)cc1
InChIInChI=1S/C14H12N4O4/c19-18(20)8-3-1-7(2-4-8)5-6-17-15-9-10(16-17)12-14(22-12)13-11(9)21-13/h1-4,11-14H,5-6H2/t11-,12-,13-,14?/m1/s1
InChIKeyBSFIQLJTMNXYJN-ZHZAVPAVSA-N
MW300.27 g/mol
LogP1.32
Rot. Bonds4

About (2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene

(2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene (PubChem CID 44889994) has the molecular formula C14H12N4O4 and a molecular weight of 300.27 g/mol. Its IUPAC name is (2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene.

Molecular Properties

Compound Name(2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene
PubChem CID44889994
Molecular FormulaC14H12N4O4
Molecular Weight300.27 g/mol
Exact Mass300.09
IUPAC Name(2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene
SMILESO=[N+]([O-])c1ccc(CCn2nc3c(n2)[C@H]2O[C@H]2C2O[C@H]32)cc1
InChIInChI=1S/C14H12N4O4/c19-18(20)8-3-1-7(2-4-8)5-6-17-15-9-10(16-17)12-14(22-12)13-11(9)21-13/h1-4,11-14H,5-6H2/t11-,12-,13-,14?/m1/s1
InChIKeyBSFIQLJTMNXYJN-ZHZAVPAVSA-N
XLogP1.32
TPSA98.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607
3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 56604323
1-[2-(4-nitrophenyl)ethyl]pyrrolidine
CID 10536901
3-[(S)-methylsulfinyl]-4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 95623173
1-[2-(4-nitrophenyl)ethyl]pyridin-2-one
CID 116618476
3,5-dibromo-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 114692531
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1,3-bis[2-(4-nitrophenyl)ethyl]imidazolidin-2-one
CID 171776955
4-bromo-3-nitro-1-[2-(4-nitrophenyl)ethyl]pyrazole
CID 61193887
1-(4-methyl-1,2,4-triazol-3-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 62119571
1-[2-(4-nitrophenyl)ethyl]-1,4,8,11-tetrazacyclotetradecane
CID 71182294

Frequently Asked Questions

What is the IUPAC name of (2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene?
The IUPAC name of (2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene (CID 44889994) is (2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene.
What is the SMILES notation for (2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene?
The canonical SMILES for (2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene is O=[N+]([O-])c1ccc(CCn2nc3c(n2)[C@H]2O[C@H]2C2O[C@H]32)cc1.
What is the InChIKey of (2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene?
The InChIKey is BSFIQLJTMNXYJN-ZHZAVPAVSA-N. The full InChI is InChI=1S/C14H12N4O4/c19-18(20)8-3-1-7(2-4-8)5-6-17-15-9-10(16-17)12-14(22-12)13-11(9)21-13/h1-4,11-14H,5-6H2/t11-,12-,13-,14?/m1/s1.
What are the key properties of (2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene?
(2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene has a molecular weight of 300.27 g/mol, XLogP of 1.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,7R)-10-[2-(4-nitrophenyl)ethyl]-3,6-dioxa-9,10,11-triazatetracyclo[6.3.0.02,4.05,7]undeca-1(11),8-diene is sourced from PubChem (CID 44889994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).