4-[butoxy(methyl)phosphoryl]benzonitrile

C12H16NO2P — CID 13301466

IUPAC4-[butoxy(methyl)phosphoryl]benzonitrile
SMILESCCCCOP(C)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16NO2P/c1-3-4-9-15-16(2,14)12-7-5-11(10-13)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyAPCHHKCOXIMQIJ-UHFFFAOYSA-N
MW237.24 g/mol
LogP2.91
Rot. Bonds5

About 4-[butoxy(methyl)phosphoryl]benzonitrile

4-[butoxy(methyl)phosphoryl]benzonitrile (PubChem CID 13301466) has the molecular formula C12H16NO2P and a molecular weight of 237.24 g/mol. Its IUPAC name is 4-[butoxy(methyl)phosphoryl]benzonitrile.

Molecular Properties

Compound Name4-[butoxy(methyl)phosphoryl]benzonitrile
PubChem CID13301466
Molecular FormulaC12H16NO2P
Molecular Weight237.24 g/mol
Exact Mass237.09
IUPAC Name4-[butoxy(methyl)phosphoryl]benzonitrile
SMILESCCCCOP(C)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C12H16NO2P/c1-3-4-9-15-16(2,14)12-7-5-11(10-13)6-8-12/h5-8H,3-4,9H2,1-2H3
InChIKeyAPCHHKCOXIMQIJ-UHFFFAOYSA-N
XLogP2.91
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.24
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-diethoxyphosphorylbenzonitrile
CID 3613497
4-decoxybenzonitrile
CID 19021371
5-cyano-2-dibutoxyphosphoryloxybenzoic acid
CID 139439779
4-[2-(2-butoxyethoxy)ethoxy]benzonitrile
CID 43289691
4-[3-(2-butoxyethoxy)propoxy]benzonitrile
CID 43289689
1-[butoxy((114C)methyl)(14C)phosphoryl]oxybutane
CID 12777600
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
4-(2-hexoxyacetyl)benzonitrile
CID 43800645
3,5-dibutoxy-N-(4-cyano-7-oxocyclohepta-1,3,5-trien-1-yl)-4-dodecoxybenzamide
CID 102304538
pentyl 4-cyanobenzoate
CID 531615
2-[butoxy(methyl)phosphoryl]oxyacetonitrile
CID 71443697
4-(pentoxymethyl)benzonitrile
CID 43275136

Frequently Asked Questions

What is the IUPAC name of 4-[butoxy(methyl)phosphoryl]benzonitrile?
The IUPAC name of 4-[butoxy(methyl)phosphoryl]benzonitrile (CID 13301466) is 4-[butoxy(methyl)phosphoryl]benzonitrile.
What is the SMILES notation for 4-[butoxy(methyl)phosphoryl]benzonitrile?
The canonical SMILES for 4-[butoxy(methyl)phosphoryl]benzonitrile is CCCCOP(C)(=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[butoxy(methyl)phosphoryl]benzonitrile?
The InChIKey is APCHHKCOXIMQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16NO2P/c1-3-4-9-15-16(2,14)12-7-5-11(10-13)6-8-12/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 4-[butoxy(methyl)phosphoryl]benzonitrile?
4-[butoxy(methyl)phosphoryl]benzonitrile has a molecular weight of 237.24 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butoxy(methyl)phosphoryl]benzonitrile is sourced from PubChem (CID 13301466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).