2-morpholin-4-yl-3,5-dinitrobenzoyl chloride

C11H10ClN3O6 — CID 132593438

IUPAC2-morpholin-4-yl-3,5-dinitrobenzoyl chloride
SMILESO=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C11H10ClN3O6/c12-11(16)8-5-7(14(17)18)6-9(15(19)20)10(8)13-1-3-21-4-2-13/h5-6H,1-4H2
InChIKeyHKTFSSIUCNZYNY-UHFFFAOYSA-N
MW315.67 g/mol
LogP1.72
Rot. Bonds4

About 2-morpholin-4-yl-3,5-dinitrobenzoyl chloride

2-morpholin-4-yl-3,5-dinitrobenzoyl chloride (PubChem CID 132593438) has the molecular formula C11H10ClN3O6 and a molecular weight of 315.67 g/mol. Its IUPAC name is 2-morpholin-4-yl-3,5-dinitrobenzoyl chloride.

Molecular Properties

Compound Name2-morpholin-4-yl-3,5-dinitrobenzoyl chloride
PubChem CID132593438
Molecular FormulaC11H10ClN3O6
Molecular Weight315.67 g/mol
Exact Mass315.03
IUPAC Name2-morpholin-4-yl-3,5-dinitrobenzoyl chloride
SMILESO=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCOCC1
InChIInChI=1S/C11H10ClN3O6/c12-11(16)8-5-7(14(17)18)6-9(15(19)20)10(8)13-1-3-21-4-2-13/h5-6H,1-4H2
InChIKeyHKTFSSIUCNZYNY-UHFFFAOYSA-N
XLogP1.72
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.67
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3,5-dinitro-2-[4-(4-nitrophenyl)piperazin-1-yl]benzoic acid
CID 3656298
(2-methyl-3,5-dinitrophenyl)-morpholin-4-ylmethanone
CID 3642904
methyl 3,5-dinitro-2-piperidin-1-ylbenzoate
CID 132593444
4-morpholin-4-yl-3,5-dinitrobenzohydrazide
CID 132593751
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
methyl 2-(4-methylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 47807853
4-(morpholine-4-carbonyl)-2,5,7-trinitrofluoren-9-one
CID 2775587
5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
4-(3,5-dinitro-2-pyridinyl)morpholine
CID 2847997
3-morpholin-4-yl-5-nitrobenzoic acid
CID 59817793
5-nitrobenzene-1,2,3-tricarbonyl chloride
CID 20511963
5,7-dinitro-2,3-dihydroindole-1-carbonyl chloride
CID 23649532

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-3,5-dinitrobenzoyl chloride?
The IUPAC name of 2-morpholin-4-yl-3,5-dinitrobenzoyl chloride (CID 132593438) is 2-morpholin-4-yl-3,5-dinitrobenzoyl chloride.
What is the SMILES notation for 2-morpholin-4-yl-3,5-dinitrobenzoyl chloride?
The canonical SMILES for 2-morpholin-4-yl-3,5-dinitrobenzoyl chloride is O=C(Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N1CCOCC1.
What is the InChIKey of 2-morpholin-4-yl-3,5-dinitrobenzoyl chloride?
The InChIKey is HKTFSSIUCNZYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O6/c12-11(16)8-5-7(14(17)18)6-9(15(19)20)10(8)13-1-3-21-4-2-13/h5-6H,1-4H2.
What are the key properties of 2-morpholin-4-yl-3,5-dinitrobenzoyl chloride?
2-morpholin-4-yl-3,5-dinitrobenzoyl chloride has a molecular weight of 315.67 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-3,5-dinitrobenzoyl chloride is sourced from PubChem (CID 132593438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).