4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide

C11H12N4O4 — CID 79880912

IUPAC4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
SMILESNC(=O)CCCNc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H12N4O4/c12-10(16)2-1-5-13-11-14-8-6-7(15(17)18)3-4-9(8)19-11/h3-4,6H,1-2,5H2,(H2,12,16)(H,13,14)
InChIKeyPBUCBYVHAADSNY-UHFFFAOYSA-N
MW264.24 g/mol
LogP1.41
Rot. Bonds6

About 4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide

4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide (PubChem CID 79880912) has the molecular formula C11H12N4O4 and a molecular weight of 264.24 g/mol. Its IUPAC name is 4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide.

Molecular Properties

Compound Name4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
PubChem CID79880912
Molecular FormulaC11H12N4O4
Molecular Weight264.24 g/mol
Exact Mass264.09
IUPAC Name4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide
SMILESNC(=O)CCCNc1nc2cc([N+](=O)[O-])ccc2o1
InChIInChI=1S/C11H12N4O4/c12-10(16)2-1-5-13-11-14-8-6-7(15(17)18)3-4-9(8)19-11/h3-4,6H,1-2,5H2,(H2,12,16)(H,13,14)
InChIKeyPBUCBYVHAADSNY-UHFFFAOYSA-N
XLogP1.41
TPSA124.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N',N'-dimethyl-N-(5-nitro-1,3-benzoxazol-2-yl)butane-1,4-diamine
CID 79882882
N',N'-diethyl-N-(5-nitro-1,3-benzoxazol-2-yl)propane-1,3-diamine
CID 79884404
ethyl 2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetate
CID 79883961
N-(2-ethoxyethyl)-5-nitro-1,3-benzoxazol-2-amine
CID 79882875
N-tert-butyl-2-[(5-nitro-1,3-benzoxazol-2-yl)amino]acetamide
CID 115356784
N-[2-(furan-2-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 79881702
N-butyl-6-nitro-1,3-benzoxazol-2-amine
CID 12711470
5-nitro-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzoxazol-2-amine
CID 106403985
[1-[[(5-nitro-1,3-benzoxazol-2-yl)amino]methyl]cyclopropyl]methanol
CID 115455192
N-[(1-aminocyclobutyl)methyl]-5-nitro-1,3-benzoxazol-2-amine
CID 103354028
N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-5-nitro-1,3-benzoxazol-2-amine
CID 106418783
N,N-dimethyl-3-[(6-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79882379

Frequently Asked Questions

What is the IUPAC name of 4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide?
The IUPAC name of 4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide (CID 79880912) is 4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide.
What is the SMILES notation for 4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide?
The canonical SMILES for 4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide is NC(=O)CCCNc1nc2cc([N+](=O)[O-])ccc2o1.
What is the InChIKey of 4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide?
The InChIKey is PBUCBYVHAADSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O4/c12-10(16)2-1-5-13-11-14-8-6-7(15(17)18)3-4-9(8)19-11/h3-4,6H,1-2,5H2,(H2,12,16)(H,13,14).
What are the key properties of 4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide?
4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide has a molecular weight of 264.24 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-nitro-1,3-benzoxazol-2-yl)amino]butanamide is sourced from PubChem (CID 79880912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).