2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate

C10H11N5O4 — CID 174866503

IUPAC2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate
SMILESNC(N)=NC(N)=NOC(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C10H11N5O4/c11-9(12)14-10(13)15-19-8(17)7(16)18-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)
InChIKeyPHBIQSWRLNSKGO-UHFFFAOYSA-N
MW265.23 g/mol
LogP-1.36
Rot. Bonds2

About 2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate

2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate (PubChem CID 174866503) has the molecular formula C10H11N5O4 and a molecular weight of 265.23 g/mol. Its IUPAC name is 2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate.

Molecular Properties

Compound Name2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate
PubChem CID174866503
Molecular FormulaC10H11N5O4
Molecular Weight265.23 g/mol
Exact Mass265.08
IUPAC Name2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate
SMILESNC(N)=NC(N)=NOC(=O)C(=O)Oc1ccccc1
InChIInChI=1S/C10H11N5O4/c11-9(12)14-10(13)15-19-8(17)7(16)18-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15)
InChIKeyPHBIQSWRLNSKGO-UHFFFAOYSA-N
XLogP-1.36
TPSA155.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diphenyl oxalate;ethane
CID 162013592
2-O-chloro 1-O-phenyl oxalate
CID 54251565
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CID 20754860
1-O-(diaminomethylideneamino) 4-O-phenyl 2,3-dihydroxybutanedioate
CID 88685199
[[amino-(diaminomethylideneamino)methylidene]amino] 2-methylprop-2-enoate
CID 173073791
[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate
CID 54598389
phenyl 2-phenoxyprop-2-enoate
CID 141223374
phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate
CID 129228349
2-O-(2,3,4,5,6-pentachlorophenyl) 1-O-phenyl oxalate
CID 5314987
1-(diaminomethylidene)-2-(2-phenoxyethyl)guanidine
CID 11401770
phenyl 2,3-dioxobutanoate
CID 125499632
phenyl 2-iodoprop-2-enoate
CID 71551534

Frequently Asked Questions

What is the IUPAC name of 2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate?
The IUPAC name of 2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate (CID 174866503) is 2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate.
What is the SMILES notation for 2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate?
The canonical SMILES for 2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate is NC(N)=NC(N)=NOC(=O)C(=O)Oc1ccccc1.
What is the InChIKey of 2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate?
The InChIKey is PHBIQSWRLNSKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O4/c11-9(12)14-10(13)15-19-8(17)7(16)18-6-4-2-1-3-5-6/h1-5H,(H6,11,12,13,14,15).
What are the key properties of 2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate?
2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate has a molecular weight of 265.23 g/mol, XLogP of -1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[[amino-(diaminomethylideneamino)methylidene]amino] 1-O-phenyl oxalate is sourced from PubChem (CID 174866503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).