1-methoxy-4-phenylbenzene cyanide

C14H12NO- — CID 159561637

IUPAC1-methoxy-4-phenylbenzene cyanide
SMILESCOc1ccc(-c2ccccc2)cc1.[C-]#N
InChIInChI=1S/C13H12O.CN/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-2/h2-10H,1H3;/q;-1
InChIKeyMGRQSMNJJCNJMM-UHFFFAOYSA-N
MW210.26 g/mol
LogP3.46
Rot. Bonds2

About 1-methoxy-4-phenylbenzene cyanide

1-methoxy-4-phenylbenzene cyanide (PubChem CID 159561637) has the molecular formula C14H12NO- and a molecular weight of 210.26 g/mol. Its IUPAC name is 1-methoxy-4-phenylbenzene cyanide.

Molecular Properties

Compound Name1-methoxy-4-phenylbenzene cyanide
PubChem CID159561637
Molecular FormulaC14H12NO-
Molecular Weight210.26 g/mol
Exact Mass210.09
IUPAC Name1-methoxy-4-phenylbenzene cyanide
SMILESCOc1ccc(-c2ccccc2)cc1.[C-]#N
InChIInChI=1S/C13H12O.CN/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-2/h2-10H,1H3;/q;-1
InChIKeyMGRQSMNJJCNJMM-UHFFFAOYSA-N
XLogP3.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.26
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Anethole
CID 637563
Estragole
CID 8815
Methoxychlor
CID 4115
4-Methylanisole
CID 7731
2-Methoxynaphthalene
CID 7119
3-Methoxytoluene
CID 7530
Terameprocol
CID 476861
cis-Anethole
CID 1549040
4-Propylanisole
CID 7702
2-Methylanisole
CID 33637
4-Methoxybiphenyl
CID 11943
2-Ethoxynaphthalene
CID 7129

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-phenylbenzene cyanide?
The IUPAC name of 1-methoxy-4-phenylbenzene cyanide (CID 159561637) is 1-methoxy-4-phenylbenzene cyanide.
What is the SMILES notation for 1-methoxy-4-phenylbenzene cyanide?
The canonical SMILES for 1-methoxy-4-phenylbenzene cyanide is COc1ccc(-c2ccccc2)cc1.[C-]#N.
What is the InChIKey of 1-methoxy-4-phenylbenzene cyanide?
The InChIKey is MGRQSMNJJCNJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O.CN/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11;1-2/h2-10H,1H3;/q;-1.
What are the key properties of 1-methoxy-4-phenylbenzene cyanide?
1-methoxy-4-phenylbenzene cyanide has a molecular weight of 210.26 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-phenylbenzene cyanide is sourced from PubChem (CID 159561637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).