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

C22H17N3O5 — CID 135670461

IUPACN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3O)oc2cc1C
InChIInChI=1S/C22H17N3O5/c1-12-9-17-20(10-13(12)2)30-22(24-17)16-8-7-14(11-19(16)26)23-21(27)15-5-3-4-6-18(15)25(28)29/h3-11,26H,1-2H3,(H,23,27)
InChIKeyQZIYEDMQOOZCQD-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.98
Rot. Bonds4

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

N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide (PubChem CID 135670461) has the molecular formula C22H17N3O5 and a molecular weight of 403.39 g/mol. Its IUPAC name is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide
PubChem CID135670461
Molecular FormulaC22H17N3O5
Molecular Weight403.39 g/mol
Exact Mass403.12
IUPAC NameN-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3O)oc2cc1C
InChIInChI=1S/C22H17N3O5/c1-12-9-17-20(10-13(12)2)30-22(24-17)16-8-7-14(11-19(16)26)23-21(27)15-5-3-4-6-18(15)25(28)29/h3-11,26H,1-2H3,(H,23,27)
InChIKeyQZIYEDMQOOZCQD-UHFFFAOYSA-N
XLogP4.98
TPSA118.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide
CID 135814631
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-1-benzofuran-2-carboxamide
CID 135579943
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-3-iodobenzamide
CID 135700294
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-4-methoxybenzamide
CID 135812260
N-[2-(2-bromophenyl)-1,3-benzoxazol-5-yl]-2-methyl-3-nitrobenzamide
CID 1362881
N-[2-(3-bromo-4-methoxyphenyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 5259179
N-[4-chloro-3-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-fluorobenzamide
CID 3118999
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]pyridine-2-carboxamide
CID 135681250
N-[4-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-nitrobenzamide
CID 1371953
N-[2-(5-bromo-3-pyridinyl)-1,3-benzoxazol-5-yl]-2-nitrobenzamide
CID 1422331
2-nitro-N-[3-(5-propan-2-yl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1326830
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide
CID 4263292

Frequently Asked Questions

What is the IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide?
The IUPAC name of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide (CID 135670461) is N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide?
The canonical SMILES for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide is Cc1cc2nc(-c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])cc3O)oc2cc1C.
What is the InChIKey of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide?
The InChIKey is QZIYEDMQOOZCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O5/c1-12-9-17-20(10-13(12)2)30-22(24-17)16-8-7-14(11-19(16)26)23-21(27)15-5-3-4-6-18(15)25(28)29/h3-11,26H,1-2H3,(H,23,27).
What are the key properties of N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide?
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide has a molecular weight of 403.39 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)-3-hydroxyphenyl]-2-nitrobenzamide is sourced from PubChem (CID 135670461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).