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

C11H10ClN3O3 — CID 47406152

IUPAC2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
SMILESCc1cc(CNc2ccc([N+](=O)[O-])cc2Cl)no1
InChIInChI=1S/C11H10ClN3O3/c1-7-4-8(14-18-7)6-13-11-3-2-9(15(16)17)5-10(11)12/h2-5,13H,6H2,1H3
InChIKeyWOXIRQNOIZHXSA-UHFFFAOYSA-N
MW267.67 g/mol
LogP3.16
Rot. Bonds4

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

2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline (PubChem CID 47406152) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
PubChem CID47406152
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
SMILESCc1cc(CNc2ccc([N+](=O)[O-])cc2Cl)no1
InChIInChI=1S/C11H10ClN3O3/c1-7-4-8(14-18-7)6-13-11-3-2-9(15(16)17)5-10(11)12/h2-5,13H,6H2,1H3
InChIKeyWOXIRQNOIZHXSA-UHFFFAOYSA-N
XLogP3.16
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 53.16
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-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 47406157
1-N-ethyl-3-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80814125
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
3-bromo-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyridin-2-amine
CID 79534435
4-chloro-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzonitrile
CID 63082603
N-[(3-bromo-4-methylphenyl)methyl]-2-chloro-4-nitroaniline
CID 105401197
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271
6-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-5-nitropyrimidin-4-amine
CID 62101050
2-fluoro-5-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline
CID 103883301
N-(2-chloro-5-nitrophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-4-ium-1-carbothioamide
CID 9284447
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-nitroaniline
CID 43686163

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline?
The IUPAC name of 2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline (CID 47406152) is 2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline?
The canonical SMILES for 2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline is Cc1cc(CNc2ccc([N+](=O)[O-])cc2Cl)no1.
What is the InChIKey of 2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline?
The InChIKey is WOXIRQNOIZHXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-7-4-8(14-18-7)6-13-11-3-2-9(15(16)17)5-10(11)12/h2-5,13H,6H2,1H3.
What are the key properties of 2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline?
2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline has a molecular weight of 267.67 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-nitroaniline is sourced from PubChem (CID 47406152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).