N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide

C17H11BrClN3O4 — CID 162643751

IUPACN-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1c([N+](=O)[O-])noc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11BrClN3O4/c18-12-3-1-2-10(8-12)9-20-17(23)14-15(26-21-16(14)22(24)25)11-4-6-13(19)7-5-11/h1-8H,9H2,(H,20,23)
InChIKeyMWBHSQKRVUWGPG-UHFFFAOYSA-N
MW436.65 g/mol
LogP4.60
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide

N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide (PubChem CID 162643751) has the molecular formula C17H11BrClN3O4 and a molecular weight of 436.65 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide
PubChem CID162643751
Molecular FormulaC17H11BrClN3O4
Molecular Weight436.65 g/mol
Exact Mass434.96
IUPAC NameN-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide
SMILESO=C(NCc1cccc(Br)c1)c1c([N+](=O)[O-])noc1-c1ccc(Cl)cc1
InChIInChI=1S/C17H11BrClN3O4/c18-12-3-1-2-10(8-12)9-20-17(23)14-15(26-21-16(14)22(24)25)11-4-6-13(19)7-5-11/h1-8H,9H2,(H,20,23)
InChIKeyMWBHSQKRVUWGPG-UHFFFAOYSA-N
XLogP4.60
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.65
LogP ≤ 54.60
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

N-[(3-bromophenyl)methyl]-2-chloro-6-nitrobenzamide
CID 63659649
N-[2-(3-bromophenyl)ethyl]-5-(4-chlorophenyl)-1,2-oxazole-3-carboxamide
CID 57383727
N-[(3-bromophenyl)methyl]-2-fluoro-6-hydroxybenzamide
CID 104917207
N-[(3-bromophenyl)methyl]-3-fluoro-4-nitrobenzamide
CID 62681826
N-[(3-bromophenyl)methyl]-1,2-oxazole-5-carboxamide
CID 61410075
N-[(3-bromophenyl)methyl]-6-chloropyridine-2-carboxamide
CID 24903437
5-(4-bromophenyl)-3-methyl-N-(pyridin-3-ylmethyl)-1,2-oxazole-4-carboxamide
CID 110677073
N-[(3-bromophenyl)methyl]-2-chloroacetamide
CID 56923497
2,4-dibromo-N-[(3-bromophenyl)methyl]benzamide
CID 107939159
N-[(3-bromophenyl)methyl]-3-(3-chlorophenyl)-1H-pyrazole-5-carboxamide
CID 46920544
N-[(3-bromophenyl)methyl]-2-(4-chlorophenyl)sulfanylacetamide
CID 55595422
N-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-4-nitrobenzamide
CID 16866764

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide (CID 162643751) is N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide is O=C(NCc1cccc(Br)c1)c1c([N+](=O)[O-])noc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide?
The InChIKey is MWBHSQKRVUWGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrClN3O4/c18-12-3-1-2-10(8-12)9-20-17(23)14-15(26-21-16(14)22(24)25)11-4-6-13(19)7-5-11/h1-8H,9H2,(H,20,23).
What are the key properties of N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide?
N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide has a molecular weight of 436.65 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-(4-chlorophenyl)-3-nitro-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 162643751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).