3-(phosphanylmethyl)benzonitrile

C8H8NP — CID 143041927

IUPAC3-(phosphanylmethyl)benzonitrile
SMILESN#Cc1cccc(CP)c1
InChIInChI=1S/C8H8NP/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,6,10H2
InChIKeyXSVPVMYGWYZSKD-UHFFFAOYSA-N
MW149.13 g/mol
LogP1.93
Rot. Bonds1

About 3-(phosphanylmethyl)benzonitrile

3-(phosphanylmethyl)benzonitrile (PubChem CID 143041927) has the molecular formula C8H8NP and a molecular weight of 149.13 g/mol. Its IUPAC name is 3-(phosphanylmethyl)benzonitrile.

Molecular Properties

Compound Name3-(phosphanylmethyl)benzonitrile
PubChem CID143041927
Molecular FormulaC8H8NP
Molecular Weight149.13 g/mol
Exact Mass149.04
IUPAC Name3-(phosphanylmethyl)benzonitrile
SMILESN#Cc1cccc(CP)c1
InChIInChI=1S/C8H8NP/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,6,10H2
InChIKeyXSVPVMYGWYZSKD-UHFFFAOYSA-N
XLogP1.93
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.13
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-propylbenzonitrile
CID 18415311
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-(2-methylpropyl)benzonitrile
CID 19024755
(3-cyanophenyl)methyl-trifluoroboranuide
CID 71758057
3-[(5-amino-3-pyridinyl)methyl]benzonitrile
CID 25137340
3-but-3-ynylbenzonitrile
CID 54192305
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273
3-[[4-(iodomethyl)phenyl]methyl]benzonitrile
CID 57438401

Frequently Asked Questions

What is the IUPAC name of 3-(phosphanylmethyl)benzonitrile?
The IUPAC name of 3-(phosphanylmethyl)benzonitrile (CID 143041927) is 3-(phosphanylmethyl)benzonitrile.
What is the SMILES notation for 3-(phosphanylmethyl)benzonitrile?
The canonical SMILES for 3-(phosphanylmethyl)benzonitrile is N#Cc1cccc(CP)c1.
What is the InChIKey of 3-(phosphanylmethyl)benzonitrile?
The InChIKey is XSVPVMYGWYZSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8NP/c9-5-7-2-1-3-8(4-7)6-10/h1-4H,6,10H2.
What are the key properties of 3-(phosphanylmethyl)benzonitrile?
3-(phosphanylmethyl)benzonitrile has a molecular weight of 149.13 g/mol, XLogP of 1.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phosphanylmethyl)benzonitrile is sourced from PubChem (CID 143041927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).