2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile

C19H10ClN5O2 — CID 168609432

IUPAC2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(-c2nc3cc(NC(C#N)=C(C#N)C#N)ccc3o2)cc1Cl
InChIInChI=1S/C19H10ClN5O2/c1-26-17-4-2-11(6-14(17)20)19-25-15-7-13(3-5-18(15)27-19)24-16(10-23)12(8-21)9-22/h2-7,24H,1H3
InChIKeyBWLWZJLXFQJHEX-UHFFFAOYSA-N
MW375.78 g/mol
LogP4.39
Rot. Bonds4

About 2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile

2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile (PubChem CID 168609432) has the molecular formula C19H10ClN5O2 and a molecular weight of 375.78 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
PubChem CID168609432
Molecular FormulaC19H10ClN5O2
Molecular Weight375.78 g/mol
Exact Mass375.05
IUPAC Name2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
SMILESCOc1ccc(-c2nc3cc(NC(C#N)=C(C#N)C#N)ccc3o2)cc1Cl
InChIInChI=1S/C19H10ClN5O2/c1-26-17-4-2-11(6-14(17)20)19-25-15-7-13(3-5-18(15)27-19)24-16(10-23)12(8-21)9-22/h2-7,24H,1H3
InChIKeyBWLWZJLXFQJHEX-UHFFFAOYSA-N
XLogP4.39
TPSA118.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 880667
2-chloro-N-[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 21212589
(1Z)-2-amino-N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]-2-iminoethanimidoyl cyanide
CID 172978990
2-[[2-(2-chloro-4,5-difluorophenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile
CID 168607995
5-bromo-2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazole
CID 169336974
N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 23879871
2-[[[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]amino]methylidene]propanedinitrile
CID 168543199
N-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]carbamothioyl]naphthalene-1-carboxamide
CID 2175786
2,3-dichloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2279423
methyl 5-(1,2,2-tricyanoethenylamino)-1,3-benzoxazole-2-carboxylate
CID 168608931
3,5-dichloro-N-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]-2-methoxybenzamide
CID 17128466
N-[2-(3-chloro-4-methylphenyl)-1,3-benzoxazol-5-yl]acetamide
CID 2995800

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile (CID 168609432) is 2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile is COc1ccc(-c2nc3cc(NC(C#N)=C(C#N)C#N)ccc3o2)cc1Cl.
What is the InChIKey of 2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
The InChIKey is BWLWZJLXFQJHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClN5O2/c1-26-17-4-2-11(6-14(17)20)19-25-15-7-13(3-5-18(15)27-19)24-16(10-23)12(8-21)9-22/h2-7,24H,1H3.
What are the key properties of 2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile?
2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile has a molecular weight of 375.78 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazol-5-yl]amino]ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 168609432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).