7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine

C14H11N3O — CID 134892898

IUPAC7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine
SMILES[H]/N=C1\N=C(N)c2cc3c(cc21)C1OC3C(=C)C1=C
InChIInChI=1S/C14H11N3O/c1-5-6(2)12-8-4-10-9(13(15)17-14(10)16)3-7(8)11(5)18-12/h3-4,11-12H,1-2H2,(H3,15,16,17)
InChIKeyZJMONHZZKCJRRB-UHFFFAOYSA-N
MW237.26 g/mol
LogP1.97
Rot. Bonds

About 7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine

7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine (PubChem CID 134892898) has the molecular formula C14H11N3O and a molecular weight of 237.26 g/mol. Its IUPAC name is 7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine.

Molecular Properties

Compound Name7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine
PubChem CID134892898
Molecular FormulaC14H11N3O
Molecular Weight237.26 g/mol
Exact Mass237.09
IUPAC Name7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine
SMILES[H]/N=C1\N=C(N)c2cc3c(cc21)C1OC3C(=C)C1=C
InChIInChI=1S/C14H11N3O/c1-5-6(2)12-8-4-10-9(13(15)17-14(10)16)3-7(8)11(5)18-12/h3-4,11-12H,1-2H2,(H3,15,16,17)
InChIKeyZJMONHZZKCJRRB-UHFFFAOYSA-N
XLogP1.97
TPSA71.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine?
The IUPAC name of 7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine (CID 134892898) is 7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine.
What is the SMILES notation for 7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine?
The canonical SMILES for 7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine is [H]/N=C1\N=C(N)c2cc3c(cc21)C1OC3C(=C)C1=C.
What is the InChIKey of 7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine?
The InChIKey is ZJMONHZZKCJRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O/c1-5-6(2)12-8-4-10-9(13(15)17-14(10)16)3-7(8)11(5)18-12/h3-4,11-12H,1-2H2,(H3,15,16,17).
What are the key properties of 7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine?
7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine has a molecular weight of 237.26 g/mol, XLogP of 1.97, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-imino-12,13-dimethylidene-14-oxa-6-azatetracyclo[9.2.1.02,10.04,8]tetradeca-2,4(8),5,9-tetraen-5-amine is sourced from PubChem (CID 134892898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).