4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile

C12H10ClN3O4 — CID 78945982

IUPAC4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CCO1
InChIInChI=1S/C12H10ClN3O4/c13-11-5-8(16(18)19)1-2-10(11)12(17)15-3-4-20-9(6-14)7-15/h1-2,5,9H,3-4,7H2
InChIKeyDUXBGEGOHBGWCT-UHFFFAOYSA-N
MW295.68 g/mol
LogP1.61
Rot. Bonds2

About 4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile

4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile (PubChem CID 78945982) has the molecular formula C12H10ClN3O4 and a molecular weight of 295.68 g/mol. Its IUPAC name is 4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile
PubChem CID78945982
Molecular FormulaC12H10ClN3O4
Molecular Weight295.68 g/mol
Exact Mass295.04
IUPAC Name4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CCO1
InChIInChI=1S/C12H10ClN3O4/c13-11-5-8(16(18)19)1-2-10(11)12(17)15-3-4-20-9(6-14)7-15/h1-2,5,9H,3-4,7H2
InChIKeyDUXBGEGOHBGWCT-UHFFFAOYSA-N
XLogP1.61
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.68
LogP ≤ 51.61
H-Bond Donors ≤ 50
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-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile
CID 107200674
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbonitrile
CID 78945745
4-(2,3-dichlorobenzoyl)morpholine-2-carbonitrile
CID 78945716
4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile
CID 115678992
2-cyano-N-(3-nitrophenyl)morpholine-4-carboxamide
CID 78946196
(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203359
4-(2,4-dihydroxybenzoyl)morpholine-2-carbonitrile
CID 103892457
4-(3,4-dichlorobenzoyl)morpholine-2-carbonitrile
CID 78945567
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
4-(2-hydrazinyl-3-nitrobenzoyl)morpholine-2-carbonitrile
CID 115937240

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile (CID 78945982) is 4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile is N#CC1CN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CCO1.
What is the InChIKey of 4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile?
The InChIKey is DUXBGEGOHBGWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3O4/c13-11-5-8(16(18)19)1-2-10(11)12(17)15-3-4-20-9(6-14)7-15/h1-2,5,9H,3-4,7H2.
What are the key properties of 4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile?
4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile has a molecular weight of 295.68 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 78945982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).