2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide

C12H13ClN2O4 — CID 2851418

IUPAC2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN2O4/c13-11-4-3-8(15(17)18)6-10(11)12(16)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyODITUXZCDVCDMZ-UHFFFAOYSA-N
MW284.70 g/mol
LogP2.16
Rot. Bonds4

About 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide

2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 2851418) has the molecular formula C12H13ClN2O4 and a molecular weight of 284.70 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide
PubChem CID2851418
Molecular FormulaC12H13ClN2O4
Molecular Weight284.70 g/mol
Exact Mass284.06
IUPAC Name2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide
SMILESO=C(NCC1CCCO1)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C12H13ClN2O4/c13-11-4-3-8(15(17)18)6-10(11)12(16)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,14,16)
InChIKeyODITUXZCDVCDMZ-UHFFFAOYSA-N
XLogP2.16
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide (CID 2851418) is 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide is O=C(NCC1CCCO1)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is ODITUXZCDVCDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4/c13-11-4-3-8(15(17)18)6-10(11)12(16)14-7-9-2-1-5-19-9/h3-4,6,9H,1-2,5,7H2,(H,14,16).
What are the key properties of 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide?
2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 284.70 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 2851418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).