9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

C19H18N2O3S2 — CID 3305336

IUPAC9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESO=c1[nH]c2c(s1)C(C=Cc1ccccc1[N+](=O)[O-])C1C3CCC(C3)C1S2
InChIInChI=1S/C19H18N2O3S2/c22-19-20-18-17(26-19)13(15-11-5-6-12(9-11)16(15)25-18)8-7-10-3-1-2-4-14(10)21(23)24/h1-4,7-8,11-13,15-16H,5-6,9H2,(H,20,22)
InChIKeySGYWDQXTPZOBCU-UHFFFAOYSA-N
MW386.50 g/mol
LogP4.66
Rot. Bonds3

About 9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one

9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (PubChem CID 3305336) has the molecular formula C19H18N2O3S2 and a molecular weight of 386.50 g/mol. Its IUPAC name is 9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.

Molecular Properties

Compound Name9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
PubChem CID3305336
Molecular FormulaC19H18N2O3S2
Molecular Weight386.50 g/mol
Exact Mass386.08
IUPAC Name9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one
SMILESO=c1[nH]c2c(s1)C(C=Cc1ccccc1[N+](=O)[O-])C1C3CCC(C3)C1S2
InChIInChI=1S/C19H18N2O3S2/c22-19-20-18-17(26-19)13(15-11-5-6-12(9-11)16(15)25-18)8-7-10-3-1-2-4-14(10)21(23)24/h1-4,7-8,11-13,15-16H,5-6,9H2,(H,20,22)
InChIKeySGYWDQXTPZOBCU-UHFFFAOYSA-N
XLogP4.66
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The IUPAC name of 9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one (CID 3305336) is 9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one.
What is the SMILES notation for 9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The canonical SMILES for 9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is O=c1[nH]c2c(s1)C(C=Cc1ccccc1[N+](=O)[O-])C1C3CCC(C3)C1S2.
What is the InChIKey of 9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
The InChIKey is SGYWDQXTPZOBCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S2/c22-19-20-18-17(26-19)13(15-11-5-6-12(9-11)16(15)25-18)8-7-10-3-1-2-4-14(10)21(23)24/h1-4,7-8,11-13,15-16H,5-6,9H2,(H,20,22).
What are the key properties of 9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one?
9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one has a molecular weight of 386.50 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-nitrophenyl)ethenyl]-3,7-dithia-5-azatetracyclo[9.2.1.02,10.04,8]tetradec-4(8)-en-6-one is sourced from PubChem (CID 3305336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).