(Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium

C13H16N2O4 — CID 117060753

IUPAC(Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium
SMILESCOC(=O)/N=[N+](\[O-])c1ccc(C)c2c1OC(C)CC2
InChIInChI=1S/C13H16N2O4/c1-8-4-7-11(15(17)14-13(16)18-3)12-10(8)6-5-9(2)19-12/h4,7,9H,5-6H2,1-3H3/b15-14-
InChIKeyYEXSRAYBZXKJDA-PFONDFGASA-N
MW264.28 g/mol
LogP3.07
Rot. Bonds1

About (Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium

(Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium (PubChem CID 117060753) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is (Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium.

Molecular Properties

Compound Name(Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium
PubChem CID117060753
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name(Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium
SMILESCOC(=O)/N=[N+](\[O-])c1ccc(C)c2c1OC(C)CC2
InChIInChI=1S/C13H16N2O4/c1-8-4-7-11(15(17)14-13(16)18-3)12-10(8)6-5-9(2)19-12/h4,7,9H,5-6H2,1-3H3/b15-14-
InChIKeyYEXSRAYBZXKJDA-PFONDFGASA-N
XLogP3.07
TPSA73.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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methyl 3-methyl-4-(oxan-4-yl)benzoate
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methyl 1-(3-methyl-4-nitrobenzoyl)piperidine-4-carboxylate
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6-methyl-9-nitro-1,2,3,5-tetrahydro-4,1-benzoxazepine
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methyl (2S)-6-amino-2-methyl-5-nitro-3,4-dihydro-2H-quinoline-1-carboxylate
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CID 129405272
4,6-difluoro-3,7-dimethyldibenzofuran;7,8-difluoro-2,6-dimethyl-3,4-dihydro-2H-chromene
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methyl 6-methyl-2-[[2-(3-methyl-4-nitrobenzoyl)oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4536606
[4-(methylamino)piperidin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 119562505
N-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-methyl-4-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of (Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium?
The IUPAC name of (Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium (CID 117060753) is (Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium.
What is the SMILES notation for (Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium?
The canonical SMILES for (Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium is COC(=O)/N=[N+](\[O-])c1ccc(C)c2c1OC(C)CC2.
What is the InChIKey of (Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium?
The InChIKey is YEXSRAYBZXKJDA-PFONDFGASA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-4-7-11(15(17)14-13(16)18-3)12-10(8)6-5-9(2)19-12/h4,7,9H,5-6H2,1-3H3/b15-14-.
What are the key properties of (Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium?
(Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium has a molecular weight of 264.28 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(2,5-dimethyl-3,4-dihydro-2H-chromen-8-yl)-methoxycarbonylimino-oxidoazanium is sourced from PubChem (CID 117060753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).