(1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide

C13H15N3O2 — CID 22944327

IUPAC(1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide
SMILESCO/N=C(\C#N)c1ccccc1CON=C(C)C
InChIInChI=1S/C13H15N3O2/c1-10(2)15-18-9-11-6-4-5-7-12(11)13(8-14)16-17-3/h4-7H,9H2,1-3H3/b16-13+
InChIKeyGROANLBHOGOVLT-DTQAZKPQSA-N
MW245.28 g/mol
LogP2.47
Rot. Bonds5

About (1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide

(1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide (PubChem CID 22944327) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is (1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide.

Molecular Properties

Compound Name(1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide
PubChem CID22944327
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name(1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide
SMILESCO/N=C(\C#N)c1ccccc1CON=C(C)C
InChIInChI=1S/C13H15N3O2/c1-10(2)15-18-9-11-6-4-5-7-12(11)13(8-14)16-17-3/h4-7H,9H2,1-3H3/b16-13+
InChIKeyGROANLBHOGOVLT-DTQAZKPQSA-N
XLogP2.47
TPSA66.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide;(1E)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide;sulfane
CID 172929086
(1Z)-N-methoxy-2-[(4-methylphenoxy)methyl]benzenecarboximidoyl cyanide
CID 22415779
(2Z)-2-methoxyimino-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanethioamide
CID 22944331
methyl (2E)-2-methoxyimino-N-methyl-2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]ethanimidate
CID 59871398
2-[(3-chloro-4-fluorophenoxy)methyl]-N-methoxybenzenecarboximidoyl cyanide
CID 54371343
methyl 2-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]prop-2-enoate
CID 21350017
N-[C-[(Z)-N-methoxy-C-[2-[(propan-2-ylideneamino)oxymethyl]phenyl]carbonimidoyl]-N-methylcarbonimidoyl]acetamide
CID 90935742
N-[[2-[C-(4,5-dihydro-1H-imidazol-2-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]propan-2-imine
CID 72599746
(1Z)-N-[[2-[C-(3-amino-1H-1,2,4-triazol-5-yl)-N-methoxycarbonimidoyl]phenyl]methoxy]ethanimidoyl cyanide
CID 172972245
N-methoxy-2-sulfamoylbenzenecarboximidoyl cyanide
CID 54015360
N-[[2-[1-(1,3-dioxolan-2-yl)-2-methoxyethenyl]phenyl]methoxy]propan-2-imine
CID 72599770
methyl (2E)-2-[2-[[(E)-1-(2-fluorophenyl)ethylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 157023984

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide?
The IUPAC name of (1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide (CID 22944327) is (1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide.
What is the SMILES notation for (1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide?
The canonical SMILES for (1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide is CO/N=C(\C#N)c1ccccc1CON=C(C)C.
What is the InChIKey of (1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide?
The InChIKey is GROANLBHOGOVLT-DTQAZKPQSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-10(2)15-18-9-11-6-4-5-7-12(11)13(8-14)16-17-3/h4-7H,9H2,1-3H3/b16-13+.
What are the key properties of (1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide?
(1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide has a molecular weight of 245.28 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-methoxy-2-[(propan-2-ylideneamino)oxymethyl]benzenecarboximidoyl cyanide is sourced from PubChem (CID 22944327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).