2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile

C16H14N4O — CID 60931750

IUPAC2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNc1cccc2[nH]ncc12
InChIInChI=1S/C16H14N4O/c17-8-9-21-16-7-2-1-4-12(16)10-18-14-5-3-6-15-13(14)11-19-20-15/h1-7,11,18H,9-10H2,(H,19,20)
InChIKeyVLCMVMJCCFUACA-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.08
Rot. Bonds5

About 2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile

2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 60931750) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile
PubChem CID60931750
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile
SMILESN#CCOc1ccccc1CNc1cccc2[nH]ncc12
InChIInChI=1S/C16H14N4O/c17-8-9-21-16-7-2-1-4-12(16)10-18-14-5-3-6-15-13(14)11-19-20-15/h1-7,11,18H,9-10H2,(H,19,20)
InChIKeyVLCMVMJCCFUACA-UHFFFAOYSA-N
XLogP3.08
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile (CID 60931750) is 2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile is N#CCOc1ccccc1CNc1cccc2[nH]ncc12.
What is the InChIKey of 2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is VLCMVMJCCFUACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-8-9-21-16-7-2-1-4-12(16)10-18-14-5-3-6-15-13(14)11-19-20-15/h1-7,11,18H,9-10H2,(H,19,20).
What are the key properties of 2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile?
2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile has a molecular weight of 278.32 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1H-indazol-4-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 60931750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).