(1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide

C13H16N2O2 — CID 58741645

IUPAC(1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide
SMILESCCCCO/N=C(/C#N)c1ccc(OC)cc1
InChIInChI=1S/C13H16N2O2/c1-3-4-9-17-15-13(10-14)11-5-7-12(16-2)8-6-11/h5-8H,3-4,9H2,1-2H3/b15-13-
InChIKeyQHXQDKBFNIKORC-SQFISAMPSA-N
MW232.28 g/mol
LogP2.74
Rot. Bonds6

About (1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide

(1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide (PubChem CID 58741645) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is (1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide
PubChem CID58741645
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name(1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide
SMILESCCCCO/N=C(/C#N)c1ccc(OC)cc1
InChIInChI=1S/C13H16N2O2/c1-3-4-9-17-15-13(10-14)11-5-7-12(16-2)8-6-11/h5-8H,3-4,9H2,1-2H3/b15-13-
InChIKeyQHXQDKBFNIKORC-SQFISAMPSA-N
XLogP2.74
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-pentoxybenzenecarboximidoyl cyanide
CID 175114895
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] octane-1-sulfonate
CID 102380456
[(E)-[cyano-(4-methoxyphenyl)methylidene]amino] propane-1-sulfonate
CID 87733661
[(Z)-[cyano-(4-methoxyphenyl)methylidene]amino] methanesulfonate
CID 15404364
N-fluorosulfonyloxy-4-methoxybenzenecarboximidoyl cyanide
CID 90818854
1-(4-methoxyphenyl)nonan-1-one
CID 3628625
1-(4-methoxyphenyl)tetradecan-1-one
CID 4168978
2-[1-(4-methoxyphenyl)propylidene]propanedinitrile
CID 82309101
2-cyano-3-(4-methoxyphenyl)non-2-enoic acid
CID 67796331
butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate
CID 90282550
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)tetradecylideneamino]tetradecan-1-imine
CID 4658551
(2Z,4E)-2-cyano-5-(4-methoxyphenyl)deca-2,4-dienoic acid
CID 139616599

Frequently Asked Questions

What is the IUPAC name of (1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide?
The IUPAC name of (1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide (CID 58741645) is (1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide.
What is the SMILES notation for (1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide?
The canonical SMILES for (1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide is CCCCO/N=C(/C#N)c1ccc(OC)cc1.
What is the InChIKey of (1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide?
The InChIKey is QHXQDKBFNIKORC-SQFISAMPSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-3-4-9-17-15-13(10-14)11-5-7-12(16-2)8-6-11/h5-8H,3-4,9H2,1-2H3/b15-13-.
What are the key properties of (1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide?
(1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide has a molecular weight of 232.28 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-butoxy-4-methoxybenzenecarboximidoyl cyanide is sourced from PubChem (CID 58741645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).