2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine

C14H11N3O3 — CID 82346463

IUPAC2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(Cc3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C14H11N3O3/c15-10-5-3-7-12-14(10)16-13(20-12)8-9-4-1-2-6-11(9)17(18)19/h1-7H,8,15H2
InChIKeyCMLIDDYVEAPVNR-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.91
Rot. Bonds3

About 2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine

2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine (PubChem CID 82346463) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine.

Molecular Properties

Compound Name2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine
PubChem CID82346463
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine
SMILESNc1cccc2oc(Cc3ccccc3[N+](=O)[O-])nc12
InChIInChI=1S/C14H11N3O3/c15-10-5-3-7-12-14(10)16-13(20-12)8-9-4-1-2-6-11(9)17(18)19/h1-7H,8,15H2
InChIKeyCMLIDDYVEAPVNR-UHFFFAOYSA-N
XLogP2.91
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(naphthalen-1-ylmethyl)-1,3-benzoxazol-4-amine
CID 79022482
6-methyl-2-[(2-nitrophenyl)methyl]-1,3-benzoxazole
CID 53418830
2-[(2-ethylphenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79998854
2-[(3-fluorophenyl)methyl]-1,3-benzoxazol-4-amine
CID 79022264
2-[(4-amino-1,3-benzoxazol-2-yl)methyl]isoindole-1,3-dione
CID 82346442
N-[(2-bromophenyl)methyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79881157
2-[2-[(4-amino-1,3-benzoxazol-2-yl)methoxy]phenyl]ethanol
CID 107712120
2-(thiophen-2-ylsulfinylmethyl)-1,3-benzoxazol-4-amine
CID 79999913
2-[(4-ethoxyphenyl)methyl]-1,3-benzoxazol-4-amine
CID 82346438
1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline
CID 158941900
2-[[ethyl(methyl)amino]methyl]-1,3-benzoxazol-4-amine
CID 79994766
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998

Frequently Asked Questions

What is the IUPAC name of 2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine?
The IUPAC name of 2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine (CID 82346463) is 2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine.
What is the SMILES notation for 2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine?
The canonical SMILES for 2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine is Nc1cccc2oc(Cc3ccccc3[N+](=O)[O-])nc12.
What is the InChIKey of 2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine?
The InChIKey is CMLIDDYVEAPVNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c15-10-5-3-7-12-14(10)16-13(20-12)8-9-4-1-2-6-11(9)17(18)19/h1-7H,8,15H2.
What are the key properties of 2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine?
2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine has a molecular weight of 269.26 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-nitrophenyl)methyl]-1,3-benzoxazol-4-amine is sourced from PubChem (CID 82346463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).