2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

C21H13ClN4O4 — CID 1114790

IUPAC2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H13ClN4O4/c22-18-11-10-16(26(28)29)12-17(18)19(27)23-15-8-6-14(7-9-15)21-25-24-20(30-21)13-4-2-1-3-5-13/h1-12H,(H,23,27)
InChIKeySPZKMPHVFLVMHQ-UHFFFAOYSA-N
MW420.81 g/mol
LogP5.22
Rot. Bonds5

About 2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide

2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide (PubChem CID 1114790) has the molecular formula C21H13ClN4O4 and a molecular weight of 420.81 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
PubChem CID1114790
Molecular FormulaC21H13ClN4O4
Molecular Weight420.81 g/mol
Exact Mass420.06
IUPAC Name2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide
SMILESO=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C21H13ClN4O4/c22-18-11-10-16(26(28)29)12-17(18)19(27)23-15-8-6-14(7-9-15)21-25-24-20(30-21)13-4-2-1-3-5-13/h1-12H,(H,23,27)
InChIKeySPZKMPHVFLVMHQ-UHFFFAOYSA-N
XLogP5.22
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.81
LogP ≤ 55.22
H-Bond Donors ≤ 51
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

5-[3-carboxy-4-[(2-chloro-5-nitrobenzoyl)amino]phenyl]-2-[(2-chloro-5-nitrobenzoyl)amino]benzoic acid
CID 5121715
2-chloro-N-(2-naphthalen-2-yl-1,3-benzoxazol-5-yl)-5-nitrobenzamide
CID 2173634
2-chloro-N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 1370148
2-chloro-N-[4-(dimethylamino)phenyl]-5-nitrobenzamide
CID 874261
N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-2-chloro-5-nitrobenzamide
CID 1361481
5-[(2-chloro-5-nitrobenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 45428362
2-chloro-5-nitro-N-(4-pyridin-2-yloxyphenyl)benzamide
CID 58737219
N-(3-benzo[e][1,3]benzoxazol-2-ylphenyl)-2-chloro-5-nitrobenzamide
CID 39380150
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660
2-chloro-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]-5-nitrobenzamide
CID 17092603
2-chloro-N-[5-(2-methylsulfanylphenyl)-1,3,4-oxadiazol-2-yl]-5-nitrobenzamide
CID 7295014
2-chloro-N-[4-(5,6-dimethyl-1,3-benzoxazol-2-yl)phenyl]-4-nitrobenzamide
CID 2281911

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
The IUPAC name of 2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide (CID 1114790) is 2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide is O=C(Nc1ccc(-c2nnc(-c3ccccc3)o2)cc1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
The InChIKey is SPZKMPHVFLVMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN4O4/c22-18-11-10-16(26(28)29)12-17(18)19(27)23-15-8-6-14(7-9-15)21-25-24-20(30-21)13-4-2-1-3-5-13/h1-12H,(H,23,27).
What are the key properties of 2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide?
2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide has a molecular weight of 420.81 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 1114790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).