3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one

C14H11N3O4 — CID 62208000

IUPAC3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
SMILESNc1ccc([N+](=O)[O-])cc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C14H11N3O4/c15-11-6-5-10(17(19)20)7-9(11)8-16-12-3-1-2-4-13(12)21-14(16)18/h1-7H,8,15H2
InChIKeyMOHAWXLOAVGFCU-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.13
Rot. Bonds3

About 3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one

3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one (PubChem CID 62208000) has the molecular formula C14H11N3O4 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
PubChem CID62208000
Molecular FormulaC14H11N3O4
Molecular Weight285.26 g/mol
Exact Mass285.07
IUPAC Name3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one
SMILESNc1ccc([N+](=O)[O-])cc1Cn1c(=O)oc2ccccc21
InChIInChI=1S/C14H11N3O4/c15-11-6-5-10(17(19)20)7-9(11)8-16-12-3-1-2-4-13(12)21-14(16)18/h1-7H,8,15H2
InChIKeyMOHAWXLOAVGFCU-UHFFFAOYSA-N
XLogP2.13
TPSA104.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.13
H-Bond Donors ≤ 51
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

3-[(2-amino-4-chlorophenyl)methyl]-1,3-benzoxazol-2-one
CID 62100918
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 17439958
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
N-(2-chloro-4-nitrophenyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 18886699
4-fluoro-2-[(2-oxo-1,3-benzoxazol-3-yl)methyl]benzonitrile
CID 103759989
3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1,3-benzoxazol-2-one
CID 64765748
3-[(4-methoxy-3-nitrophenyl)methyl]-1,3-benzoxazol-2-one
CID 17175103
phenyl 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)ethanesulfonate
CID 47086958
3-[(2-chloro-3-pyridinyl)methyl]-1,3-benzoxazol-2-one
CID 62470052
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705619
5-[(2-oxo-1,3-benzoxazol-3-yl)methyl]furan-2-carbaldehyde
CID 113372347
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 79764037

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one (CID 62208000) is 3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one is Nc1ccc([N+](=O)[O-])cc1Cn1c(=O)oc2ccccc21.
What is the InChIKey of 3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one?
The InChIKey is MOHAWXLOAVGFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O4/c15-11-6-5-10(17(19)20)7-9(11)8-16-12-3-1-2-4-13(12)21-14(16)18/h1-7H,8,15H2.
What are the key properties of 3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one?
3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one has a molecular weight of 285.26 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-nitrophenyl)methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 62208000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).