2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile

C31H28N4O5 — CID 160948227

IUPAC2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile
SMILESC.COc1ccc(N)c(O)c1.COc1ccc2nc(-c3ccccc3C#N)oc2c1.N#Cc1ccccc1C=O
InChIInChI=1S/C15H10N2O2.C8H5NO.C7H9NO2.CH4/c1-18-11-6-7-13-14(8-11)19-15(17-13)12-5-3-2-4-10(12)9-16;9-5-7-3-1-2-4-8(7)6-10;1-10-5-2-3-6(8)7(9)4-5;/h2-8H,1H3;1-4,6H;2-4,9H,8H2,1H3;1H4
InChIKeySVKCNHXBFIHMOU-UHFFFAOYSA-N
MW536.59 g/mol
LogP6.36
Rot. Bonds4

About 2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile

2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile (PubChem CID 160948227) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile
PubChem CID160948227
Molecular FormulaC31H28N4O5
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Name2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile
SMILESC.COc1ccc(N)c(O)c1.COc1ccc2nc(-c3ccccc3C#N)oc2c1.N#Cc1ccccc1C=O
InChIInChI=1S/C15H10N2O2.C8H5NO.C7H9NO2.CH4/c1-18-11-6-7-13-14(8-11)19-15(17-13)12-5-3-2-4-10(12)9-16;9-5-7-3-1-2-4-8(7)6-10;1-10-5-2-3-6(8)7(9)4-5;/h2-8H,1H3;1-4,6H;2-4,9H,8H2,1H3;1H4
InChIKeySVKCNHXBFIHMOU-UHFFFAOYSA-N
XLogP6.36
TPSA155.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile?
The IUPAC name of 2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile (CID 160948227) is 2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile.
What is the SMILES notation for 2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile?
The canonical SMILES for 2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile is C.COc1ccc(N)c(O)c1.COc1ccc2nc(-c3ccccc3C#N)oc2c1.N#Cc1ccccc1C=O.
What is the InChIKey of 2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile?
The InChIKey is SVKCNHXBFIHMOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N2O2.C8H5NO.C7H9NO2.CH4/c1-18-11-6-7-13-14(8-11)19-15(17-13)12-5-3-2-4-10(12)9-16;9-5-7-3-1-2-4-8(7)6-10;1-10-5-2-3-6(8)7(9)4-5;/h2-8H,1H3;1-4,6H;2-4,9H,8H2,1H3;1H4.
What are the key properties of 2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile?
2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile has a molecular weight of 536.59 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxyphenol;2-formylbenzonitrile;methane;2-(6-methoxy-1,3-benzoxazol-2-yl)benzonitrile is sourced from PubChem (CID 160948227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).