[amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium

C16H16N3O5+ — CID 6343247

IUPAC[amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium
SMILESCOc1cccc(C(N)=[NH+]OC(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c1-23-13-7-4-6-12(9-13)16(17)18-24-15(20)10-11-5-2-3-8-14(11)19(21)22/h2-9H,10H2,1H3,(H2,17,18)/p+1
InChIKeyBBXVQKBAZTWSBD-UHFFFAOYSA-O
MW330.32 g/mol
LogP0.09
Rot. Bonds6

About [amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium

[amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium (PubChem CID 6343247) has the molecular formula C16H16N3O5+ and a molecular weight of 330.32 g/mol. Its IUPAC name is [amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium.

Molecular Properties

Compound Name[amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium
PubChem CID6343247
Molecular FormulaC16H16N3O5+
Molecular Weight330.32 g/mol
Exact Mass330.11
IUPAC Name[amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium
SMILESCOc1cccc(C(N)=[NH+]OC(=O)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H15N3O5/c1-23-13-7-4-6-12(9-13)16(17)18-24-15(20)10-11-5-2-3-8-14(11)19(21)22/h2-9H,10H2,1H3,(H2,17,18)/p+1
InChIKeyBBXVQKBAZTWSBD-UHFFFAOYSA-O
XLogP0.09
TPSA118.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

methyl 2-(2-nitrophenyl)acetate
CID 520464
2-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87004950
[2-[[2-(3-methoxyanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 9344187
3-methoxy-N-[(2-nitrophenyl)methyl]aniline
CID 28585602
1-(3-methoxyphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60663527
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
[amino-(4-methoxyphenyl)methylidene]-(2-phenylacetyl)oxyazanium
CID 3452210
3-methoxy-N-[2-[4-[(2-nitrophenyl)carbamoyl]phenyl]-2-oxoethyl]benzamide
CID 141267218
3-methoxy-N-[2-[2-(2-nitroanilino)ethylamino]-2-oxoethyl]benzamide
CID 9278422
fluoro 2-(2-nitrophenyl)acetate
CID 174655979
(2-oxo-1-phenylethenyl) 2-(2-nitrophenyl)acetate
CID 174983557
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(2-nitrophenyl)acetate
CID 8765865

Frequently Asked Questions

What is the IUPAC name of [amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium?
The IUPAC name of [amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium (CID 6343247) is [amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium.
What is the SMILES notation for [amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium?
The canonical SMILES for [amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium is COc1cccc(C(N)=[NH+]OC(=O)Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of [amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium?
The InChIKey is BBXVQKBAZTWSBD-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H15N3O5/c1-23-13-7-4-6-12(9-13)16(17)18-24-15(20)10-11-5-2-3-8-14(11)19(21)22/h2-9H,10H2,1H3,(H2,17,18)/p+1.
What are the key properties of [amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium?
[amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium has a molecular weight of 330.32 g/mol, XLogP of 0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(3-methoxyphenyl)methylidene]-[2-(2-nitrophenyl)acetyl]oxyazanium is sourced from PubChem (CID 6343247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).