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

C22H16ClN3O4 — CID 2281911

IUPAC2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3)oc2cc1C
InChIInChI=1S/C22H16ClN3O4/c1-12-9-19-20(10-13(12)2)30-22(25-19)14-3-5-15(6-4-14)24-21(27)17-8-7-16(26(28)29)11-18(17)23/h3-11H,1-2H3,(H,24,27)
InChIKeyXWODNWNFEDQCPC-UHFFFAOYSA-N
MW421.84 g/mol
LogP5.93
Rot. Bonds4

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

2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide (PubChem CID 2281911) has the molecular formula C22H16ClN3O4 and a molecular weight of 421.84 g/mol. Its IUPAC name is 2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
PubChem CID2281911
Molecular FormulaC22H16ClN3O4
Molecular Weight421.84 g/mol
Exact Mass421.08
IUPAC Name2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
SMILESCc1cc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3)oc2cc1C
InChIInChI=1S/C22H16ClN3O4/c1-12-9-19-20(10-13(12)2)30-22(25-19)14-3-5-15(6-4-14)24-21(27)17-8-7-16(26(28)29)11-18(17)23/h3-11H,1-2H3,(H,24,27)
InChIKeyXWODNWNFEDQCPC-UHFFFAOYSA-N
XLogP5.93
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.84
LogP ≤ 55.93
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-chloro-N-[5-(5,6-dimethyl-1,3-benzoxazol-2-yl)-2-methoxyphenyl]-4-nitrobenzamide
CID 3323656
2-chloro-N-[2-[4-(diethylamino)phenyl]-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23095989
2-chloro-N-[2-chloro-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 21212625
2-chloro-N-[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]-4-nitrobenzamide
CID 23819434
2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 1370148
N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-methyl-3,5-dinitrobenzamide
CID 4263292
N-[3-(5,6-dimethyl-1,3-benzoxazol-2-yl)-4-hydroxyphenyl]-2,4-dinitrobenzamide
CID 135814631
4-nitro-N-[4-(5-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3331764
5-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-methoxybenzamide
CID 1367150
2-chloro-N-[[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]carbamothioyl]benzamide
CID 2279735
2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
CID 2173634
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide (CID 2281911) is 2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide is Cc1cc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4Cl)cc3)oc2cc1C.
What is the InChIKey of 2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide?
The InChIKey is XWODNWNFEDQCPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O4/c1-12-9-19-20(10-13(12)2)30-22(25-19)14-3-5-15(6-4-14)24-21(27)17-8-7-16(26(28)29)11-18(17)23/h3-11H,1-2H3,(H,24,27).
What are the key properties of 2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide?
2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide has a molecular weight of 421.84 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 2281911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).