N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine

C12H12ClN3O3 — CID 65183933

IUPACN-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
SMILESCCNCc1ncc(-c2c(Cl)cccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H12ClN3O3/c1-2-14-7-11-15-6-10(19-11)12-8(13)4-3-5-9(12)16(17)18/h3-6,14H,2,7H2,1H3
InChIKeyIPYJUYAWFFNEBI-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.01
Rot. Bonds5

About N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine

N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine (PubChem CID 65183933) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
PubChem CID65183933
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC NameN-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
SMILESCCNCc1ncc(-c2c(Cl)cccc2[N+](=O)[O-])o1
InChIInChI=1S/C12H12ClN3O3/c1-2-14-7-11-15-6-10(19-11)12-8(13)4-3-5-9(12)16(17)18/h3-6,14H,2,7H2,1H3
InChIKeyIPYJUYAWFFNEBI-UHFFFAOYSA-N
XLogP3.01
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.01
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

1-[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]-N-methylmethanamine
CID 65178511
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
N-[[5-(2,3-dichlorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65179221
2-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 65182949
N-[[5-(2-methyl-6-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl]ethanamine
CID 62137203
2-[5-(2,6-difluoro-3-nitrophenyl)-1,3-oxazol-2-yl]-N-ethylethanamine
CID 79760084
1-[5-(2-chloro-6-fluorophenyl)-1,3-oxazol-2-yl]-N-methylmethanamine
CID 65178721
2-methyl-N-[[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]methyl]propan-2-amine
CID 65183975
N-[2-[5-(2-methyl-3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182904
N-[[1-[(2-chloro-6-nitrophenyl)methyl]imidazol-2-yl]methyl]ethanamine
CID 63746341
2-(2-chloro-6-nitrophenyl)-4-propyl-1,3-oxazole-5-carboxylic acid
CID 114373252
N-[[5-(3-fluorophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 54516373

Frequently Asked Questions

What is the IUPAC name of N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine (CID 65183933) is N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine is CCNCc1ncc(-c2c(Cl)cccc2[N+](=O)[O-])o1.
What is the InChIKey of N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
The InChIKey is IPYJUYAWFFNEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-2-14-7-11-15-6-10(19-11)12-8(13)4-3-5-9(12)16(17)18/h3-6,14H,2,7H2,1H3.
What are the key properties of N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine?
N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine has a molecular weight of 281.70 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(2-chloro-6-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 65183933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).