5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline

C12H12ClN3O3 — CID 106373677

IUPAC5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
SMILESCc1cnc(CNc2cc(Cl)c([N+](=O)[O-])cc2C)o1
InChIInChI=1S/C12H12ClN3O3/c1-7-3-11(16(17)18)9(13)4-10(7)14-6-12-15-5-8(2)19-12/h3-5,14H,6H2,1-2H3
InChIKeyITJNICACOSXKIO-UHFFFAOYSA-N
MW281.70 g/mol
LogP3.47
Rot. Bonds4

About 5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline

5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline (PubChem CID 106373677) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
PubChem CID106373677
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline
SMILESCc1cnc(CNc2cc(Cl)c([N+](=O)[O-])cc2C)o1
InChIInChI=1S/C12H12ClN3O3/c1-7-3-11(16(17)18)9(13)4-10(7)14-6-12-15-5-8(2)19-12/h3-5,14H,6H2,1-2H3
InChIKeyITJNICACOSXKIO-UHFFFAOYSA-N
XLogP3.47
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 53.47
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

4-chloro-5-fluoro-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373673
5-chloro-2-methyl-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]-4-nitroaniline
CID 106388804
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 104667866
N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-methylsulfonyl-2-nitroaniline
CID 103718668
5-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555969
N'-(5-chloro-2-methyl-4-nitrophenyl)-N-methylethane-1,2-diamine
CID 115556069
5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 113334569
4,5-dichloro-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 106373420
4-methyl-3-[(5-methyl-1,3-oxazol-2-yl)methylamino]-5-nitrobenzoic acid
CID 106373099
5-chloro-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-4-nitroaniline
CID 115555933
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2-methyl-4-nitroaniline
CID 114556103
N-methyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]-3-nitrobenzamide
CID 103718691

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline?
The IUPAC name of 5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline (CID 106373677) is 5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline?
The canonical SMILES for 5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline is Cc1cnc(CNc2cc(Cl)c([N+](=O)[O-])cc2C)o1.
What is the InChIKey of 5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline?
The InChIKey is ITJNICACOSXKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c1-7-3-11(16(17)18)9(13)4-10(7)14-6-12-15-5-8(2)19-12/h3-5,14H,6H2,1-2H3.
What are the key properties of 5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline?
5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline has a molecular weight of 281.70 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 106373677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).