N-pentoxybenzenecarboximidoyl cyanide

C13H16N2O — CID 175114895

IUPACN-pentoxybenzenecarboximidoyl cyanide
SMILESCCCCCON=C(C#N)c1ccccc1
InChIInChI=1S/C13H16N2O/c1-2-3-7-10-16-15-13(11-14)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyRSBMNZBGZWMXCE-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.12
Rot. Bonds6

About N-pentoxybenzenecarboximidoyl cyanide

N-pentoxybenzenecarboximidoyl cyanide (PubChem CID 175114895) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-pentoxybenzenecarboximidoyl cyanide.

Molecular Properties

Compound NameN-pentoxybenzenecarboximidoyl cyanide
PubChem CID175114895
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-pentoxybenzenecarboximidoyl cyanide
SMILESCCCCCON=C(C#N)c1ccccc1
InChIInChI=1S/C13H16N2O/c1-2-3-7-10-16-15-13(11-14)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10H2,1H3
InChIKeyRSBMNZBGZWMXCE-UHFFFAOYSA-N
XLogP3.12
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of N-pentoxybenzenecarboximidoyl cyanide?
The IUPAC name of N-pentoxybenzenecarboximidoyl cyanide (CID 175114895) is N-pentoxybenzenecarboximidoyl cyanide.
What is the SMILES notation for N-pentoxybenzenecarboximidoyl cyanide?
The canonical SMILES for N-pentoxybenzenecarboximidoyl cyanide is CCCCCON=C(C#N)c1ccccc1.
What is the InChIKey of N-pentoxybenzenecarboximidoyl cyanide?
The InChIKey is RSBMNZBGZWMXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-3-7-10-16-15-13(11-14)12-8-5-4-6-9-12/h4-6,8-9H,2-3,7,10H2,1H3.
What are the key properties of N-pentoxybenzenecarboximidoyl cyanide?
N-pentoxybenzenecarboximidoyl cyanide has a molecular weight of 216.28 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentoxybenzenecarboximidoyl cyanide is sourced from PubChem (CID 175114895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).