N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine

C12H15N3O4 — CID 79881717

IUPACN-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESCOCC(C)CNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H15N3O4/c1-8(7-18-2)6-13-12-14-10-4-3-9(15(16)17)5-11(10)19-12/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyFDWMPFXFYGIHHC-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.43
Rot. Bonds6

About N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine

N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine (PubChem CID 79881717) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine.

Molecular Properties

Compound NameN-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine
PubChem CID79881717
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC NameN-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine
SMILESCOCC(C)CNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H15N3O4/c1-8(7-18-2)6-13-12-14-10-4-3-9(15(16)17)5-11(10)19-12/h3-5,8H,6-7H2,1-2H3,(H,13,14)
InChIKeyFDWMPFXFYGIHHC-UHFFFAOYSA-N
XLogP2.43
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767
N-[(4-aminophenyl)methyl]-6-nitro-1,3-benzoxazol-2-amine
CID 116650460
1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine
CID 82939171
N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79882379
2-N-(3-methoxy-2-methylpropyl)-1,3-benzoxazole-2,5-diamine
CID 79890051
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine?
The IUPAC name of N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine (CID 79881717) is N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine.
What is the SMILES notation for N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine?
The canonical SMILES for N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine is COCC(C)CNc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine?
The InChIKey is FDWMPFXFYGIHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-8(7-18-2)6-13-12-14-10-4-3-9(15(16)17)5-11(10)19-12/h3-5,8H,6-7H2,1-2H3,(H,13,14).
What are the key properties of N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine?
N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine has a molecular weight of 265.27 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxy-2-methylpropyl)-6-nitro-1,3-benzoxazol-2-amine is sourced from PubChem (CID 79881717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).