2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine

C16H14N6O2 — CID 11257943

IUPAC2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine
SMILESNC(N)=Nc1ccc2c(c1)C(=O)c1cc(N=C(N)N)ccc1C2=O
InChIInChI=1S/C16H14N6O2/c17-15(18)21-7-1-3-9-11(5-7)14(24)12-6-8(22-16(19)20)2-4-10(12)13(9)23/h1-6H,(H4,17,18,21)(H4,19,20,22)
InChIKeyODSIVZAFRQZAQI-UHFFFAOYSA-N
MW322.33 g/mol
LogP0.27
Rot. Bonds2

About 2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine

2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine (PubChem CID 11257943) has the molecular formula C16H14N6O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine.

Molecular Properties

Compound Name2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine
PubChem CID11257943
Molecular FormulaC16H14N6O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine
SMILESNC(N)=Nc1ccc2c(c1)C(=O)c1cc(N=C(N)N)ccc1C2=O
InChIInChI=1S/C16H14N6O2/c17-15(18)21-7-1-3-9-11(5-7)14(24)12-6-8(22-16(19)20)2-4-10(12)13(9)23/h1-6H,(H4,17,18,21)(H4,19,20,22)
InChIKeyODSIVZAFRQZAQI-UHFFFAOYSA-N
XLogP0.27
TPSA162.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine?
The IUPAC name of 2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine (CID 11257943) is 2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine.
What is the SMILES notation for 2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine?
The canonical SMILES for 2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine is NC(N)=Nc1ccc2c(c1)C(=O)c1cc(N=C(N)N)ccc1C2=O.
What is the InChIKey of 2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine?
The InChIKey is ODSIVZAFRQZAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O2/c17-15(18)21-7-1-3-9-11(5-7)14(24)12-6-8(22-16(19)20)2-4-10(12)13(9)23/h1-6H,(H4,17,18,21)(H4,19,20,22).
What are the key properties of 2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine?
2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine has a molecular weight of 322.33 g/mol, XLogP of 0.27, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(diaminomethylideneamino)-9,10-dioxoanthracen-2-yl]guanidine is sourced from PubChem (CID 11257943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).