2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine

C12H16N4O3 — CID 79881769

IUPAC2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine
SMILESCCCC(CN)Nc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C12H16N4O3/c1-2-4-8(7-13)14-12-15-11-9(16(17)18)5-3-6-10(11)19-12/h3,5-6,8H,2,4,7,13H2,1H3,(H,14,15)
InChIKeyBUTMJGGCRSBLSB-UHFFFAOYSA-N
MW264.28 g/mol
LogP2.28
Rot. Bonds6

About 2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine

2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine (PubChem CID 79881769) has the molecular formula C12H16N4O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine.

Molecular Properties

Compound Name2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine
PubChem CID79881769
Molecular FormulaC12H16N4O3
Molecular Weight264.28 g/mol
Exact Mass264.12
IUPAC Name2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine
SMILESCCCC(CN)Nc1nc2c([N+](=O)[O-])cccc2o1
InChIInChI=1S/C12H16N4O3/c1-2-4-8(7-13)14-12-15-11-9(16(17)18)5-3-6-10(11)19-12/h3,5-6,8H,2,4,7,13H2,1H3,(H,14,15)
InChIKeyBUTMJGGCRSBLSB-UHFFFAOYSA-N
XLogP2.28
TPSA107.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
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

2-[(4-nitro-1,3-benzoxazol-2-yl)amino]butan-1-ol
CID 79880909
N-(3-ethylpentan-2-yl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883210
N-ethyl-4-nitro-1,3-benzoxazol-2-amine
CID 79881998
2-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 79881441
N-hexyl-4-nitro-1,3-benzoxazol-2-amine
CID 79883549
4-nitro-N-(1-thiophen-2-ylethyl)-1,3-benzoxazol-2-amine
CID 79883760
N-(1-cyclopentylethyl)-4-nitro-1,3-benzoxazol-2-amine
CID 79883215
2-N-(1-methoxypentan-2-yl)-1,3-benzoxazole-2,4-diamine
CID 79893242
4-nitro-N-(2-propan-2-yloxyethyl)-1,3-benzoxazol-2-amine
CID 104762353
2-N-pentan-3-yl-1,3-benzoxazole-2,4-diamine
CID 79890155
2,2-dimethyl-3-[(4-nitro-1,3-benzoxazol-2-yl)amino]propanamide
CID 106277834
N-[2-(3-methylbutoxy)ethyl]-4-nitro-1,3-benzoxazol-2-amine
CID 79884431

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine?
The IUPAC name of 2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine (CID 79881769) is 2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine.
What is the SMILES notation for 2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine?
The canonical SMILES for 2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine is CCCC(CN)Nc1nc2c([N+](=O)[O-])cccc2o1.
What is the InChIKey of 2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine?
The InChIKey is BUTMJGGCRSBLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3/c1-2-4-8(7-13)14-12-15-11-9(16(17)18)5-3-6-10(11)19-12/h3,5-6,8H,2,4,7,13H2,1H3,(H,14,15).
What are the key properties of 2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine?
2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine has a molecular weight of 264.28 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-nitro-1,3-benzoxazol-2-yl)pentane-1,2-diamine is sourced from PubChem (CID 79881769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).