1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea

C16H11N7O3 — CID 11645981

IUPAC1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1ncnc2nn3ccccc3c12
InChIInChI=1S/C16H11N7O3/c24-16(19-10-4-3-5-11(8-10)23(25)26)20-14-13-12-6-1-2-7-22(12)21-15(13)18-9-17-14/h1-9H,(H2,17,18,19,20,21,24)
InChIKeyXIDJQQGLLNEFTP-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.83
Rot. Bonds3

About 1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea

1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea (PubChem CID 11645981) has the molecular formula C16H11N7O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea
PubChem CID11645981
Molecular FormulaC16H11N7O3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)Nc1ncnc2nn3ccccc3c12
InChIInChI=1S/C16H11N7O3/c24-16(19-10-4-3-5-11(8-10)23(25)26)20-14-13-12-6-1-2-7-22(12)21-15(13)18-9-17-14/h1-9H,(H2,17,18,19,20,21,24)
InChIKeyXIDJQQGLLNEFTP-UHFFFAOYSA-N
XLogP2.83
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.83
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea?
The IUPAC name of 1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea (CID 11645981) is 1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea?
The canonical SMILES for 1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea is O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ncnc2nn3ccccc3c12.
What is the InChIKey of 1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea?
The InChIKey is XIDJQQGLLNEFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N7O3/c24-16(19-10-4-3-5-11(8-10)23(25)26)20-14-13-12-6-1-2-7-22(12)21-15(13)18-9-17-14/h1-9H,(H2,17,18,19,20,21,24).
What are the key properties of 1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea?
1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea has a molecular weight of 349.31 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-(4,6,8,9-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,7,10,12-hexaen-3-yl)urea is sourced from PubChem (CID 11645981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).