5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile

C12H13N3O3 — CID 4780520

IUPAC5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCC1CCCO1
InChIInChI=1S/C12H13N3O3/c13-7-9-6-10(15(16)17)3-4-12(9)14-8-11-2-1-5-18-11/h3-4,6,11,14H,1-2,5,8H2
InChIKeyRBERTEQASNFUIR-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.06
Rot. Bonds4

About 5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile

5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile (PubChem CID 4780520) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile
PubChem CID4780520
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCC1CCCO1
InChIInChI=1S/C12H13N3O3/c13-7-9-6-10(15(16)17)3-4-12(9)14-8-11-2-1-5-18-11/h3-4,6,11,14H,1-2,5,8H2
InChIKeyRBERTEQASNFUIR-UHFFFAOYSA-N
XLogP2.06
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile?
The IUPAC name of 5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile (CID 4780520) is 5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile?
The canonical SMILES for 5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCC1CCCO1.
What is the InChIKey of 5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile?
The InChIKey is RBERTEQASNFUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-7-9-6-10(15(16)17)3-4-12(9)14-8-11-2-1-5-18-11/h3-4,6,11,14H,1-2,5,8H2.
What are the key properties of 5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile?
5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile has a molecular weight of 247.25 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(oxolan-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 4780520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).