7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine

C12H9N3O — CID 134871538

IUPAC7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine
SMILES[H]/N=C1\N=C(N)c2cc3c(cc21)C1C=CC3O1
InChIInChI=1S/C12H9N3O/c13-11-7-3-5-6(4-8(7)12(14)15-11)10-2-1-9(5)16-10/h1-4,9-10H,(H3,13,14,15)
InChIKeyXURZFMZMRPDRPV-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.41
Rot. Bonds

About 7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine

7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine (PubChem CID 134871538) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine.

Molecular Properties

Compound Name7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine
PubChem CID134871538
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine
SMILES[H]/N=C1\N=C(N)c2cc3c(cc21)C1C=CC3O1
InChIInChI=1S/C12H9N3O/c13-11-7-3-5-6(4-8(7)12(14)15-11)10-2-1-9(5)16-10/h1-4,9-10H,(H3,13,14,15)
InChIKeyXURZFMZMRPDRPV-UHFFFAOYSA-N
XLogP1.41
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine?
The IUPAC name of 7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine (CID 134871538) is 7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine.
What is the SMILES notation for 7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine?
The canonical SMILES for 7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine is [H]/N=C1\N=C(N)c2cc3c(cc21)C1C=CC3O1.
What is the InChIKey of 7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine?
The InChIKey is XURZFMZMRPDRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-11-7-3-5-6(4-8(7)12(14)15-11)10-2-1-9(5)16-10/h1-4,9-10H,(H3,13,14,15).
What are the key properties of 7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine?
7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine has a molecular weight of 211.22 g/mol, XLogP of 1.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imino-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9,12-pentaen-5-amine is sourced from PubChem (CID 134871538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).