2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine

C15H13N3O3 — CID 28676165

IUPAC2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NCc3ccccc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C15H13N3O3/c1-10-17-13-8-12(6-7-15(13)21-10)16-9-11-4-2-3-5-14(11)18(19)20/h2-8,16H,9H2,1H3
InChIKeyJGJFXDCWZIPZQG-UHFFFAOYSA-N
MW283.29 g/mol
LogP3.66
Rot. Bonds4

About 2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine

2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine (PubChem CID 28676165) has the molecular formula C15H13N3O3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine
PubChem CID28676165
Molecular FormulaC15H13N3O3
Molecular Weight283.29 g/mol
Exact Mass283.10
IUPAC Name2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine
SMILESCc1nc2cc(NCc3ccccc3[N+](=O)[O-])ccc2o1
InChIInChI=1S/C15H13N3O3/c1-10-17-13-8-12(6-7-15(13)21-10)16-9-11-4-2-3-5-14(11)18(19)20/h2-8,16H,9H2,1H3
InChIKeyJGJFXDCWZIPZQG-UHFFFAOYSA-N
XLogP3.66
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 53.66
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

2-fluoro-6-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]phenol
CID 115951019
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
4-[[(2-methyl-1,3-benzoxazol-5-yl)amino]methyl]benzene-1,3-diol
CID 28675939
2-methyl-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1,3-benzoxazol-5-amine
CID 63311832
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
N-(6-chloro-3-nitro-2-pyridinyl)-2-methyl-1,3-benzoxazol-5-amine
CID 146338657
2-methyl-N-[[4-(methylamino)phenyl]methyl]-1,3-benzoxazol-5-amine
CID 115212658
N-[(2-nitrophenyl)methyl]quinolin-3-amine
CID 43691125
N-[(2-nitrophenyl)methyl]-1H-indol-5-amine
CID 28662656
N-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-1,3-benzoxazol-5-amine
CID 43093225
4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
2-methyl-N-(4-methylsulfonyl-2-nitrophenyl)-1,3-benzoxazol-5-amine
CID 9339179

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine (CID 28676165) is 2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine is Cc1nc2cc(NCc3ccccc3[N+](=O)[O-])ccc2o1.
What is the InChIKey of 2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine?
The InChIKey is JGJFXDCWZIPZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3/c1-10-17-13-8-12(6-7-15(13)21-10)16-9-11-4-2-3-5-14(11)18(19)20/h2-8,16H,9H2,1H3.
What are the key properties of 2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine?
2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine has a molecular weight of 283.29 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(2-nitrophenyl)methyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 28676165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).