N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide

C22H16N4O7 — CID 135814631

IUPACN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide
SMILESCc1cc2nc(-c3cc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])ccc3O)oc2cc1C
InChIInChI=1S/C22H16N4O7/c1-11-7-17-20(8-12(11)2)33-22(24-17)16-9-13(3-6-19(16)27)23-21(28)15-5-4-14(25(29)30)10-18(15)26(31)32/h3-10,27H,1-2H3,(H,23,28)
InChIKeyLAHSZPNVOUQNLG-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.89
Rot. Bonds5

About N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide

N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide (PubChem CID 135814631) has the molecular formula C22H16N4O7 and a molecular weight of 448.39 g/mol. Its IUPAC name is N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide.

Molecular Properties

Compound NameN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide
PubChem CID135814631
Molecular FormulaC22H16N4O7
Molecular Weight448.39 g/mol
Exact Mass448.10
IUPAC NameN-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide
SMILESCc1cc2nc(-c3cc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])ccc3O)oc2cc1C
InChIInChI=1S/C22H16N4O7/c1-11-7-17-20(8-12(11)2)33-22(24-17)16-9-13(3-6-19(16)27)23-21(28)15-5-4-14(25(29)30)10-18(15)26(31)32/h3-10,27H,1-2H3,(H,23,28)
InChIKeyLAHSZPNVOUQNLG-UHFFFAOYSA-N
XLogP4.89
TPSA161.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide
CID 135670461
2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 2281911
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide
CID 135681250
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3,5-dimethoxybenzamide
CID 3127993
N-[2-(4-ethoxyphenyl)-1,3-benzoxazol-5-yl]-2,4-dinitrobenzamide
CID 3116207
N-[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-5-(2-nitrophenyl)furan-2-carboxamide
CID 135761000
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide
CID 4263292
N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide
CID 5120392
(E)-N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-3-phenylprop-2-enamide
CID 1364163
N-naphthalen-2-yl-2,4-dinitrobenzamide
CID 3090080
2-chloro-N-[2-(5-chloronaphthalen-1-yl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17117135
2-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 3323656

Frequently Asked Questions

What is the IUPAC name of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide?
The IUPAC name of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide (CID 135814631) is N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide.
What is the SMILES notation for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide?
The canonical SMILES for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide is Cc1cc2nc(-c3cc(NC(=O)c4ccc([N+](=O)[O-])cc4[N+](=O)[O-])ccc3O)oc2cc1C.
What is the InChIKey of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide?
The InChIKey is LAHSZPNVOUQNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O7/c1-11-7-17-20(8-12(11)2)33-22(24-17)16-9-13(3-6-19(16)27)23-21(28)15-5-4-14(25(29)30)10-18(15)26(31)32/h3-10,27H,1-2H3,(H,23,28).
What are the key properties of N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide?
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide has a molecular weight of 448.39 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide is sourced from PubChem (CID 135814631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).