acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium

C16H14N3O3+ — CID 6989424

IUPACacetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium
SMILESCC(=O)N[NH+]=C(N)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C16H13N3O3/c1-9(20)18-19-15(17)13-8-12-11-5-3-2-4-10(11)6-7-14(12)22-16(13)21/h2-8H,1H3,(H2,17,19)(H,18,20)/p+1
InChIKeyAGJGJZQCWOZUBS-UHFFFAOYSA-O
MW296.31 g/mol
LogP-0.22
Rot. Bonds2

About acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium

acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium (PubChem CID 6989424) has the molecular formula C16H14N3O3+ and a molecular weight of 296.31 g/mol. Its IUPAC name is acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium.

Molecular Properties

Compound Nameacetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium
PubChem CID6989424
Molecular FormulaC16H14N3O3+
Molecular Weight296.31 g/mol
Exact Mass296.10
IUPAC Nameacetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium
SMILESCC(=O)N[NH+]=C(N)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C16H13N3O3/c1-9(20)18-19-15(17)13-8-12-11-5-3-2-4-10(11)6-7-14(12)22-16(13)21/h2-8H,1H3,(H2,17,19)(H,18,20)/p+1
InChIKeyAGJGJZQCWOZUBS-UHFFFAOYSA-O
XLogP-0.22
TPSA99.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 5-0.22
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

acetamido-[amino-(2-oxochromen-3-yl)methylidene]azanium
CID 4583813
2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
CID 12060597
N-(3,4-dimethylphenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3316389
N-ethyl-3-oxo-N-phenylbenzo[f]chromene-2-carboxamide
CID 16645676
2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one
CID 71770111
2-(3-iodobenzoyl)benzo[f]chromen-3-one
CID 42637353
2-(3-chlorobenzoyl)benzo[f]chromen-3-one
CID 42637349
N-[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-3-oxobenzo[f]chromene-2-carboxamide
CID 43976714
[amino-(2-oxochromen-3-yl)methylidene]-[(4-chlorobenzoyl)amino]azanium
CID 4099001
N-(3-methyl-2-pyridinyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 827865
3-oxo-N-pyridin-4-ylbenzo[f]chromene-2-carboxamide
CID 2266147
3-oxo-N-(2-sulfanylphenyl)benzo[f]chromene-2-carboxamide
CID 878985

Frequently Asked Questions

What is the IUPAC name of acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium?
The IUPAC name of acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium (CID 6989424) is acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium.
What is the SMILES notation for acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium?
The canonical SMILES for acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium is CC(=O)N[NH+]=C(N)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium?
The InChIKey is AGJGJZQCWOZUBS-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H13N3O3/c1-9(20)18-19-15(17)13-8-12-11-5-3-2-4-10(11)6-7-14(12)22-16(13)21/h2-8H,1H3,(H2,17,19)(H,18,20)/p+1.
What are the key properties of acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium?
acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium has a molecular weight of 296.31 g/mol, XLogP of -0.22, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium is sourced from PubChem (CID 6989424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).