N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide

C21H14ClN3O4 — CID 1366786

IUPACN-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide
SMILESCc1c(NC(=O)c2ccccc2[N+](=O)[O-])cccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C21H14ClN3O4/c1-12-14(21-24-17-11-13(22)9-10-19(17)29-21)6-4-7-16(12)23-20(26)15-5-2-3-8-18(15)25(27)28/h2-11H,1H3,(H,23,26)
InChIKeyCDDGKLJXYALAMP-UHFFFAOYSA-N
MW407.81 g/mol
LogP5.62
Rot. Bonds4

About N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide

N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide (PubChem CID 1366786) has the molecular formula C21H14ClN3O4 and a molecular weight of 407.81 g/mol. Its IUPAC name is N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide
PubChem CID1366786
Molecular FormulaC21H14ClN3O4
Molecular Weight407.81 g/mol
Exact Mass407.07
IUPAC NameN-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide
SMILESCc1c(NC(=O)c2ccccc2[N+](=O)[O-])cccc1-c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C21H14ClN3O4/c1-12-14(21-24-17-11-13(22)9-10-19(17)29-21)6-4-7-16(12)23-20(26)15-5-2-3-8-18(15)25(27)28/h2-11H,1H3,(H,23,26)
InChIKeyCDDGKLJXYALAMP-UHFFFAOYSA-N
XLogP5.62
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.81
LogP ≤ 55.62
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide?
The IUPAC name of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide (CID 1366786) is N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide.
What is the SMILES notation for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide?
The canonical SMILES for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide is Cc1c(NC(=O)c2ccccc2[N+](=O)[O-])cccc1-c1nc2cc(Cl)ccc2o1.
What is the InChIKey of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide?
The InChIKey is CDDGKLJXYALAMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN3O4/c1-12-14(21-24-17-11-13(22)9-10-19(17)29-21)6-4-7-16(12)23-20(26)15-5-2-3-8-18(15)25(27)28/h2-11H,1H3,(H,23,26).
What are the key properties of N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide?
N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide has a molecular weight of 407.81 g/mol, XLogP of 5.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-1,3-benzoxazol-2-yl)-2-methylphenyl]-2-nitrobenzamide is sourced from PubChem (CID 1366786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).