2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol

C17H14N2O4 — CID 135689520

IUPAC2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
SMILESCc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3o2)cc(C)c1O
InChIInChI=1S/C17H14N2O4/c1-10-7-12(8-11(2)17(10)20)3-6-16-18-14-9-13(19(21)22)4-5-15(14)23-16/h3-9,20H,1-2H3/b6-3+
InChIKeyUMSNXZKSSPIDIV-ZZXKWVIFSA-N
MW310.31 g/mol
LogP4.23
Rot. Bonds3

About 2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol

2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol (PubChem CID 135689520) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is 2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol.

Molecular Properties

Compound Name2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
PubChem CID135689520
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol
SMILESCc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3o2)cc(C)c1O
InChIInChI=1S/C17H14N2O4/c1-10-7-12(8-11(2)17(10)20)3-6-16-18-14-9-13(19(21)22)4-5-15(14)23-16/h3-9,20H,1-2H3/b6-3+
InChIKeyUMSNXZKSSPIDIV-ZZXKWVIFSA-N
XLogP4.23
TPSA89.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(2,4-dimethylphenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832260
methyl 4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]benzoate
CID 8832258
4-[(Z)-2-(1,3-benzoxazol-2-yl)ethenyl]-2,6-dimethylphenol
CID 136810517
2-(2-methylprop-1-enyl)-5-nitro-1,3-benzoxazole
CID 177389035
2-[(E)-2-(3-fluorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832228
N,N-dimethyl-2-(5-nitro-1,3-benzoxazol-2-yl)ethenamine
CID 86008495
2,6-dimethyl-4-[2-(4-nitrophenyl)ethenyl]phenol
CID 68740583
2-[(E)-2-(4-bromothiophen-2-yl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832291
2-[(E)-2-naphthalen-1-ylethenyl]-5-nitro-1,3-benzoxazole
CID 8832196
2-[(E)-2-(2,3-dichlorophenyl)ethenyl]-5-nitro-1,3-benzoxazole
CID 8832213
2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-benzoxazole
CID 5377707
4-[(E)-2-(5-ethylsulfonyl-1,3-benzoxazol-2-yl)ethenyl]-2-nitrophenol
CID 135556563

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol?
The IUPAC name of 2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol (CID 135689520) is 2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol.
What is the SMILES notation for 2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol?
The canonical SMILES for 2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol is Cc1cc(/C=C/c2nc3cc([N+](=O)[O-])ccc3o2)cc(C)c1O.
What is the InChIKey of 2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol?
The InChIKey is UMSNXZKSSPIDIV-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-10-7-12(8-11(2)17(10)20)3-6-16-18-14-9-13(19(21)22)4-5-15(14)23-16/h3-9,20H,1-2H3/b6-3+.
What are the key properties of 2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol?
2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol has a molecular weight of 310.31 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[(E)-2-(5-nitro-1,3-benzoxazol-2-yl)ethenyl]phenol is sourced from PubChem (CID 135689520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).