2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile

C11H8N4O3 — CID 106417672

IUPAC2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2ccno2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O3/c12-6-8-5-9(1-2-11(8)15(16)17)13-7-10-3-4-14-18-10/h1-5,13H,7H2
InChIKeyQPTLUKHJONBYTJ-UHFFFAOYSA-N
MW244.21 g/mol
LogP2.07
Rot. Bonds4

About 2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile

2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile (PubChem CID 106417672) has the molecular formula C11H8N4O3 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
PubChem CID106417672
Molecular FormulaC11H8N4O3
Molecular Weight244.21 g/mol
Exact Mass244.06
IUPAC Name2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile
SMILESN#Cc1cc(NCc2ccno2)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H8N4O3/c12-6-8-5-9(1-2-11(8)15(16)17)13-7-10-3-4-14-18-10/h1-5,13H,7H2
InChIKeyQPTLUKHJONBYTJ-UHFFFAOYSA-N
XLogP2.07
TPSA104.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 52.07
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

4-methyl-3-nitro-N-(1,2-oxazol-5-ylmethyl)aniline
CID 113220621
5-[(3,4-difluorophenyl)methylamino]-2-nitrobenzonitrile
CID 115500262
2-nitro-5-(1,3-thiazol-2-ylmethylamino)benzonitrile
CID 113324180
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
5-[(1-methylimidazol-2-yl)methylamino]-2-nitrobenzonitrile
CID 115500327
6-nitro-N-(1,2-oxazol-5-ylmethyl)pyridin-3-amine
CID 106418902
5-[(1-methyl-1,2,4-triazol-3-yl)methylamino]-2-nitrobenzonitrile
CID 104844266
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
5-[(3-cyanophenyl)methylamino]-2-nitrobenzonitrile
CID 115500175
2-nitro-5-[2-(1,3-thiazol-2-yl)ethylamino]benzonitrile
CID 115500322
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile?
The IUPAC name of 2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile (CID 106417672) is 2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile.
What is the SMILES notation for 2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile?
The canonical SMILES for 2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile is N#Cc1cc(NCc2ccno2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile?
The InChIKey is QPTLUKHJONBYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N4O3/c12-6-8-5-9(1-2-11(8)15(16)17)13-7-10-3-4-14-18-10/h1-5,13H,7H2.
What are the key properties of 2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile?
2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile has a molecular weight of 244.21 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(1,2-oxazol-5-ylmethylamino)benzonitrile is sourced from PubChem (CID 106417672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).