1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione

C10H8N2O3 — CID 163884813

IUPAC1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione
SMILESNC12OC1(N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C10H8N2O3/c11-9-7(13)5-3-1-2-4-6(5)8(14)10(9,12)15-9/h1-4H,11-12H2
InChIKeyPWKUPBFMCYQIAF-UHFFFAOYSA-N
MW204.19 g/mol
LogP-0.59
Rot. Bonds

About 1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione

1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione (PubChem CID 163884813) has the molecular formula C10H8N2O3 and a molecular weight of 204.19 g/mol. Its IUPAC name is 1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione.

Molecular Properties

Compound Name1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione
PubChem CID163884813
Molecular FormulaC10H8N2O3
Molecular Weight204.19 g/mol
Exact Mass204.05
IUPAC Name1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione
SMILESNC12OC1(N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C10H8N2O3/c11-9-7(13)5-3-1-2-4-6(5)8(14)10(9,12)15-9/h1-4H,11-12H2
InChIKeyPWKUPBFMCYQIAF-UHFFFAOYSA-N
XLogP-0.59
TPSA98.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.19
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-phenylindene-1,3-dione
CID 12652647
spiro[indene-2,2'-oxirane]-1,3-dione
CID 20739732
spiro[indene-2,3'-oxathiirane]-1,3-dione
CID 102009407
2-amino-2-methyl-3-phosphanylideneinden-1-one
CID 90079095
2-benzofuran-1,3-dione
CID 163894732
2-benzofuran-1,3-dione
CID 123741998
2-phenyl-2-[(Z)-prop-1-enyl]indene-1,3-dione
CID 11254029
3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214
N-(2-amino-1,3-dioxoinden-2-yl)prop-2-enamide
CID 129451556
CID 158261979
CID 158261979
2-benzofuran-1,3-dione;urea
CID 87353578
methyl 2-(2-amino-1,3-dioxoinden-2-yl)-3-oxobutanoate
CID 67378088

Frequently Asked Questions

What is the IUPAC name of 1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione?
The IUPAC name of 1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione (CID 163884813) is 1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione.
What is the SMILES notation for 1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione?
The canonical SMILES for 1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione is NC12OC1(N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione?
The InChIKey is PWKUPBFMCYQIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c11-9-7(13)5-3-1-2-4-6(5)8(14)10(9,12)15-9/h1-4H,11-12H2.
What are the key properties of 1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione?
1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione has a molecular weight of 204.19 g/mol, XLogP of -0.59, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1a,7a-diaminonaphtho[2,3-b]oxirene-2,7-dione is sourced from PubChem (CID 163884813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).