3-but-3-ynoxy-5-nitroaniline

C10H10N2O3 — CID 106795604

IUPAC3-but-3-ynoxy-5-nitroaniline
SMILESC#CCCOc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O3/c1-2-3-4-15-10-6-8(11)5-9(7-10)12(13)14/h1,5-7H,3-4,11H2
InChIKeyJCBBYIBAZGEOAF-UHFFFAOYSA-N
MW206.20 g/mol
LogP1.58
Rot. Bonds4

About 3-but-3-ynoxy-5-nitroaniline

3-but-3-ynoxy-5-nitroaniline (PubChem CID 106795604) has the molecular formula C10H10N2O3 and a molecular weight of 206.20 g/mol. Its IUPAC name is 3-but-3-ynoxy-5-nitroaniline.

Molecular Properties

Compound Name3-but-3-ynoxy-5-nitroaniline
PubChem CID106795604
Molecular FormulaC10H10N2O3
Molecular Weight206.20 g/mol
Exact Mass206.07
IUPAC Name3-but-3-ynoxy-5-nitroaniline
SMILESC#CCCOc1cc(N)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N2O3/c1-2-3-4-15-10-6-8(11)5-9(7-10)12(13)14/h1,5-7H,3-4,11H2
InChIKeyJCBBYIBAZGEOAF-UHFFFAOYSA-N
XLogP1.58
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-5-(2-piperidin-1-ylethoxy)aniline
CID 80870989
3-[2-(2-methylpropoxy)ethoxy]-5-nitroaniline
CID 106451411
2-but-3-ynoxy-1-fluoro-4-nitrobenzene
CID 171423322
3-[(2-fluorophenyl)methoxy]-5-nitroaniline
CID 80876570
3-nitro-5-[(E)-3-phenylprop-2-enoxy]aniline
CID 80865627
(2-but-3-ynoxy-5-nitrophenyl)methanamine
CID 60889383
3-(3-ethoxy-5-nitrophenoxy)propan-1-amine
CID 80744007
3-nitro-5-(oxetan-3-yloxy)aniline
CID 102608859
3-(4-iodophenoxy)-5-nitroaniline
CID 5057933
1,3-dinitro-5-(nitromethoxy)benzene
CID 57227824
1-but-3-ynoxy-2,5-difluoro-4-nitrobenzene
CID 63655228
3-(2-ethylphenoxy)-5-nitroaniline
CID 80875741

Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynoxy-5-nitroaniline?
The IUPAC name of 3-but-3-ynoxy-5-nitroaniline (CID 106795604) is 3-but-3-ynoxy-5-nitroaniline.
What is the SMILES notation for 3-but-3-ynoxy-5-nitroaniline?
The canonical SMILES for 3-but-3-ynoxy-5-nitroaniline is C#CCCOc1cc(N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-but-3-ynoxy-5-nitroaniline?
The InChIKey is JCBBYIBAZGEOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O3/c1-2-3-4-15-10-6-8(11)5-9(7-10)12(13)14/h1,5-7H,3-4,11H2.
What are the key properties of 3-but-3-ynoxy-5-nitroaniline?
3-but-3-ynoxy-5-nitroaniline has a molecular weight of 206.20 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynoxy-5-nitroaniline is sourced from PubChem (CID 106795604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).