2-chloro-4-nitrobenzoate;morpholin-4-ium

C11H13ClN2O5 — CID 139058394

IUPAC2-chloro-4-nitrobenzoate;morpholin-4-ium
SMILESC1COCC[NH2+]1.O=C([O-])c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C7H4ClNO4.C4H9NO/c8-6-3-4(9(12)13)1-2-5(6)7(10)11;1-3-6-4-2-5-1/h1-3H,(H,10,11);5H,1-4H2
InChIKeyHQNSMMIZSUTKGU-UHFFFAOYSA-N
MW288.69 g/mol
LogP-0.81
Rot. Bonds2

About 2-chloro-4-nitrobenzoate;morpholin-4-ium

2-chloro-4-nitrobenzoate;morpholin-4-ium (PubChem CID 139058394) has the molecular formula C11H13ClN2O5 and a molecular weight of 288.69 g/mol. Its IUPAC name is 2-chloro-4-nitrobenzoate;morpholin-4-ium.

Molecular Properties

Compound Name2-chloro-4-nitrobenzoate;morpholin-4-ium
PubChem CID139058394
Molecular FormulaC11H13ClN2O5
Molecular Weight288.69 g/mol
Exact Mass288.05
IUPAC Name2-chloro-4-nitrobenzoate;morpholin-4-ium
SMILESC1COCC[NH2+]1.O=C([O-])c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C7H4ClNO4.C4H9NO/c8-6-3-4(9(12)13)1-2-5(6)7(10)11;1-3-6-4-2-5-1/h1-3H,(H,10,11);5H,1-4H2
InChIKeyHQNSMMIZSUTKGU-UHFFFAOYSA-N
XLogP-0.81
TPSA109.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.69
LogP ≤ 5-0.81
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 2-chloro-4-nitrobenzoate;morpholin-4-ium?
The IUPAC name of 2-chloro-4-nitrobenzoate;morpholin-4-ium (CID 139058394) is 2-chloro-4-nitrobenzoate;morpholin-4-ium.
What is the SMILES notation for 2-chloro-4-nitrobenzoate;morpholin-4-ium?
The canonical SMILES for 2-chloro-4-nitrobenzoate;morpholin-4-ium is C1COCC[NH2+]1.O=C([O-])c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-chloro-4-nitrobenzoate;morpholin-4-ium?
The InChIKey is HQNSMMIZSUTKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClNO4.C4H9NO/c8-6-3-4(9(12)13)1-2-5(6)7(10)11;1-3-6-4-2-5-1/h1-3H,(H,10,11);5H,1-4H2.
What are the key properties of 2-chloro-4-nitrobenzoate;morpholin-4-ium?
2-chloro-4-nitrobenzoate;morpholin-4-ium has a molecular weight of 288.69 g/mol, XLogP of -0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitrobenzoate;morpholin-4-ium is sourced from PubChem (CID 139058394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).