4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide

C12H12ClN3O5 — CID 115931399

IUPAC4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H12ClN3O5/c13-10-7(2-1-3-8(10)16(19)20)12(18)15-4-5-21-6-9(15)11(14)17/h1-3,9H,4-6H2,(H2,14,17)
InChIKeyRRADBPNQFSGIQP-UHFFFAOYSA-N
MW313.70 g/mol
LogP0.57
Rot. Bonds3

About 4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide

4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide (PubChem CID 115931399) has the molecular formula C12H12ClN3O5 and a molecular weight of 313.70 g/mol. Its IUPAC name is 4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide.

Molecular Properties

Compound Name4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide
PubChem CID115931399
Molecular FormulaC12H12ClN3O5
Molecular Weight313.70 g/mol
Exact Mass313.05
IUPAC Name4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide
SMILESNC(=O)C1COCCN1C(=O)c1cccc([N+](=O)[O-])c1Cl
InChIInChI=1S/C12H12ClN3O5/c13-10-7(2-1-3-8(10)16(19)20)12(18)15-4-5-21-6-9(15)11(14)17/h1-3,9H,4-6H2,(H2,14,17)
InChIKeyRRADBPNQFSGIQP-UHFFFAOYSA-N
XLogP0.57
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.70
LogP ≤ 50.57
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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Related Compounds

4-(3-chloro-2-nitrobenzoyl)morpholine-3-carboxamide
CID 83097351
(2-chloro-3-nitrophenyl)-(3-ethylmorpholin-4-yl)methanone
CID 115930941
4-(2-fluoro-5-nitrobenzoyl)morpholine-3-carboxamide
CID 83097346
4-(2-iodo-3-methylbenzoyl)morpholine-3-carboxamide
CID 113346648
(2-chloro-3-nitrophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
CID 115931366
2-azabicyclo[2.2.1]heptan-2-yl-(2-chloro-3-nitrophenyl)methanone
CID 112576363
(2-chloro-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
CID 112576207
[(3R)-3-cyclopropylmorpholin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 97099708
(2-chloro-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 112576230
(2-chloro-3-nitrophenyl)-(5-ethyl-2-methylmorpholin-4-yl)methanone
CID 115930981
4-(4-fluorobenzoyl)morpholine-3-carboxamide
CID 83093019
4-(naphthalene-2-carbonyl)morpholine-3-carboxamide
CID 119033707

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide?
The IUPAC name of 4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide (CID 115931399) is 4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide.
What is the SMILES notation for 4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide?
The canonical SMILES for 4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide is NC(=O)C1COCCN1C(=O)c1cccc([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide?
The InChIKey is RRADBPNQFSGIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O5/c13-10-7(2-1-3-8(10)16(19)20)12(18)15-4-5-21-6-9(15)11(14)17/h1-3,9H,4-6H2,(H2,14,17).
What are the key properties of 4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide?
4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide has a molecular weight of 313.70 g/mol, XLogP of 0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-nitrobenzoyl)morpholine-3-carboxamide is sourced from PubChem (CID 115931399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).