acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium

C12H12N3O3+ — CID 4583813

IUPACacetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium
SMILESCC(=O)N[NH+]=C(N)c1cc2ccccc2oc1=O
InChIInChI=1S/C12H11N3O3/c1-7(16)14-15-11(13)9-6-8-4-2-3-5-10(8)18-12(9)17/h2-6H,1H3,(H2,13,15)(H,14,16)/p+1
InChIKeyCJNPZJROUDCWCL-UHFFFAOYSA-O
MW246.25 g/mol
LogP-1.37
Rot. Bonds2

About acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium

acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium (PubChem CID 4583813) has the molecular formula C12H12N3O3+ and a molecular weight of 246.25 g/mol. Its IUPAC name is acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium.

Molecular Properties

Compound Nameacetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium
PubChem CID4583813
Molecular FormulaC12H12N3O3+
Molecular Weight246.25 g/mol
Exact Mass246.09
IUPAC Nameacetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium
SMILESCC(=O)N[NH+]=C(N)c1cc2ccccc2oc1=O
InChIInChI=1S/C12H11N3O3/c1-7(16)14-15-11(13)9-6-8-4-2-3-5-10(8)18-12(9)17/h2-6H,1H3,(H2,13,15)(H,14,16)/p+1
InChIKeyCJNPZJROUDCWCL-UHFFFAOYSA-O
XLogP-1.37
TPSA99.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 5-1.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium
CID 6989424
[amino-(2-oxochromen-3-yl)methylidene]-[(4-chlorobenzoyl)amino]azanium
CID 4099001
N-carbamoyl-2-oxochromene-3-carboxamide
CID 849924
2-oxochromene-3-carboxylic acid
CID 161011590
(2-carbamoylphenyl)-[1-(2-oxochromen-3-yl)ethylidene]azanium iodide
CID 135027915
[(2-oxochromene-3-carbonyl)amino]thiourea
CID 14494824
methyl N-(2-oxochromene-3-carbonyl)carbamate
CID 901757
N-tert-butyl-2-oxochromene-3-carboxamide
CID 2798381
N-(2,2-dimethylpropyl)-2-oxochromene-3-carboxamide
CID 110473782
3-[ethyl-(2-oxochromene-3-carbonyl)amino]propanoic acid
CID 61008302
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
3-[C-methyl-N-[2-[1-(2-oxochromen-3-yl)ethylideneamino]ethyl]carbonimidoyl]chromen-2-one
CID 50741694

Frequently Asked Questions

What is the IUPAC name of acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium?
The IUPAC name of acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium (CID 4583813) is acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium.
What is the SMILES notation for acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium?
The canonical SMILES for acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium is CC(=O)N[NH+]=C(N)c1cc2ccccc2oc1=O.
What is the InChIKey of acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium?
The InChIKey is CJNPZJROUDCWCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H11N3O3/c1-7(16)14-15-11(13)9-6-8-4-2-3-5-10(8)18-12(9)17/h2-6H,1H3,(H2,13,15)(H,14,16)/p+1.
What are the key properties of acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium?
acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium has a molecular weight of 246.25 g/mol, XLogP of -1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium is sourced from PubChem (CID 4583813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).