3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine

C12H14N4O3 — CID 106378825

IUPAC3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCc1nc(CNc2cc(N)cc([N+](=O)[O-])c2)oc1C
InChIInChI=1S/C12H14N4O3/c1-7-8(2)19-12(15-7)6-14-10-3-9(13)4-11(5-10)16(17)18/h3-5,14H,6,13H2,1-2H3
InChIKeyYOQQUVFNNSGVMW-UHFFFAOYSA-N
MW262.27 g/mol
LogP2.39
Rot. Bonds4

About 3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine

3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine (PubChem CID 106378825) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is 3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine
PubChem CID106378825
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Name3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine
SMILESCc1nc(CNc2cc(N)cc([N+](=O)[O-])c2)oc1C
InChIInChI=1S/C12H14N4O3/c1-7-8(2)19-12(15-7)6-14-10-3-9(13)4-11(5-10)16(17)18/h3-5,14H,6,13H2,1-2H3
InChIKeyYOQQUVFNNSGVMW-UHFFFAOYSA-N
XLogP2.39
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-hydrazinyl-4-nitropyridin-2-amine
CID 106379059
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-5-nitroaniline
CID 103726722
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,4-dinitroaniline
CID 103623972
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-iodo-4-nitroaniline
CID 47357957
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoroaniline
CID 54882181
4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 106378852
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-nitroaniline
CID 47357961
3-hydrazinyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]-5-nitroaniline
CID 114181142
3-N-butyl-5-nitrobenzene-1,3-diamine
CID 80785572
3-N-[(4-chlorophenyl)methyl]-5-nitrobenzene-1,3-diamine
CID 80765251
3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-nitrobenzamide
CID 106374095
methyl 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]benzoate
CID 106376452

Frequently Asked Questions

What is the IUPAC name of 3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine (CID 106378825) is 3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine is Cc1nc(CNc2cc(N)cc([N+](=O)[O-])c2)oc1C.
What is the InChIKey of 3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
The InChIKey is YOQQUVFNNSGVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-7-8(2)19-12(15-7)6-14-10-3-9(13)4-11(5-10)16(17)18/h3-5,14H,6,13H2,1-2H3.
What are the key properties of 3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine?
3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine has a molecular weight of 262.27 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106378825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).