3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane

C12H14N2O2 — CID 154679604

IUPAC3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane
SMILESCOC.[H]/N=C(\C#C)c1ccc(C=O)cc1N
InChIInChI=1S/C10H8N2O.C2H6O/c1-2-9(11)8-4-3-7(6-13)5-10(8)12;1-3-2/h1,3-6,11H,12H2;1-2H3/b11-9+;
InChIKeyXSAHJBUWLDXBNE-LBEJWNQZSA-N
MW218.26 g/mol
LogP1.34
Rot. Bonds2

About 3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane

3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane (PubChem CID 154679604) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane.

Molecular Properties

Compound Name3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane
PubChem CID154679604
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane
SMILESCOC.[H]/N=C(\C#C)c1ccc(C=O)cc1N
InChIInChI=1S/C10H8N2O.C2H6O/c1-2-9(11)8-4-3-7(6-13)5-10(8)12;1-3-2/h1,3-6,11H,12H2;1-2H3/b11-9+;
InChIKeyXSAHJBUWLDXBNE-LBEJWNQZSA-N
XLogP1.34
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolane-2-carboximidoyl)benzaldehyde
CID 177232086
4-[(Z)-1-amino-4-(2-amino-4-formylphenyl)-4-imino-3-oxobut-1-enyl]-N,N-dimethylbenzamide
CID 154679460
2-amino-4,5-dimethoxybenzenecarboximidoyl cyanide
CID 123755220
4-acetyl-3-methoxybenzaldehyde
CID 14123550
4-amino-3-methylbenzaldehyde;3,4-dimethylbenzaldehyde
CID 161093718
4-ethynyl-3-methylbenzaldehyde
CID 20668704
3-ethanimidoyl-4-(methylamino)benzaldehyde
CID 171520476
3-hydroxybenzaldehyde;methoxymethane
CID 163225851
3-methyl-4-prop-1-en-2-ylbenzaldehyde
CID 165138521
2-(2-amino-4-methoxyphenyl)-2-iminoacetic acid
CID 178117421
2-[(E)-but-2-enimidoyl]-5-methylaniline
CID 143224208
4-formyl-2-methoxycarbonylbenzoate
CID 170985787

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane?
The IUPAC name of 3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane (CID 154679604) is 3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane.
What is the SMILES notation for 3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane?
The canonical SMILES for 3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane is COC.[H]/N=C(\C#C)c1ccc(C=O)cc1N.
What is the InChIKey of 3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane?
The InChIKey is XSAHJBUWLDXBNE-LBEJWNQZSA-N. The full InChI is InChI=1S/C10H8N2O.C2H6O/c1-2-9(11)8-4-3-7(6-13)5-10(8)12;1-3-2/h1,3-6,11H,12H2;1-2H3/b11-9+;.
What are the key properties of 3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane?
3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane has a molecular weight of 218.26 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-prop-2-ynimidoylbenzaldehyde;methoxymethane is sourced from PubChem (CID 154679604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).