N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide

C12H14N4O4 — CID 79882379

IUPACN,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
SMILESCN(C)C(=O)CCNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H14N4O4/c1-15(2)11(17)5-6-13-12-14-9-4-3-8(16(18)19)7-10(9)20-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyRVFRAONRAYGQIC-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.63
Rot. Bonds5

About N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide

N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide (PubChem CID 79882379) has the molecular formula C12H14N4O4 and a molecular weight of 278.27 g/mol. Its IUPAC name is N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide.

Molecular Properties

Compound NameN,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
PubChem CID79882379
Molecular FormulaC12H14N4O4
Molecular Weight278.27 g/mol
Exact Mass278.10
IUPAC NameN,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
SMILESCN(C)C(=O)CCNc1nc2ccc([N+](=O)[O-])cc2o1
InChIInChI=1S/C12H14N4O4/c1-15(2)11(17)5-6-13-12-14-9-4-3-8(16(18)19)7-10(9)20-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKeyRVFRAONRAYGQIC-UHFFFAOYSA-N
XLogP1.63
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.63
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-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
N-cyclopropyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79883994
1-N-(6-nitro-1,3-benzoxazol-2-yl)butane-1,3-diamine
CID 79883228
3-(1,3-benzoxazol-2-ylamino)-N,N-dimethylpropanamide
CID 47281823
2-methyl-1-[(6-nitro-1,3-benzoxazol-2-yl)amino]propan-2-ol
CID 79883984
N-ethyl-N'-(6-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79881765
N-(2-methylprop-2-enyl)-6-nitro-1,3-benzoxazol-2-amine
CID 114617582
N-tert-butyl-2-[(6-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356783
2,2-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277767
N-(2-methylbutyl)-6-nitro-1,3-benzoxazol-2-amine
CID 79881459
1-N,1-N-dimethyl-2-N-(6-nitro-1,3-benzoxazol-2-yl)propane-1,2-diamine
CID 82939171
6-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-1,3-benzoxazol-2-amine
CID 79883988

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The IUPAC name of N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide (CID 79882379) is N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide.
What is the SMILES notation for N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The canonical SMILES for N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide is CN(C)C(=O)CCNc1nc2ccc([N+](=O)[O-])cc2o1.
What is the InChIKey of N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
The InChIKey is RVFRAONRAYGQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4/c1-15(2)11(17)5-6-13-12-14-9-4-3-8(16(18)19)7-10(9)20-12/h3-4,7H,5-6H2,1-2H3,(H,13,14).
What are the key properties of N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide?
N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide has a molecular weight of 278.27 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide is sourced from PubChem (CID 79882379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).