4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile

C12H11ClN4O4 — CID 107200674

IUPAC4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)CCO1
InChIInChI=1S/C12H11ClN4O4/c13-10-4-7(17(19)20)3-9(11(10)15)12(18)16-1-2-21-8(5-14)6-16/h3-4,8H,1-2,6,15H2
InChIKeyWAGFOCTVJQDUJK-UHFFFAOYSA-N
MW310.70 g/mol
LogP1.19
Rot. Bonds2

About 4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile

4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile (PubChem CID 107200674) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile
PubChem CID107200674
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)CCO1
InChIInChI=1S/C12H11ClN4O4/c13-10-4-7(17(19)20)3-9(11(10)15)12(18)16-1-2-21-8(5-14)6-16/h3-4,8H,1-2,6,15H2
InChIKeyWAGFOCTVJQDUJK-UHFFFAOYSA-N
XLogP1.19
TPSA122.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

4-(2-chloro-4-nitrobenzoyl)morpholine-2-carbonitrile
CID 78945982
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
4-(2-amino-3-nitrobenzoyl)morpholine-2-carbonitrile
CID 115678992
(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 107199962
(2-amino-3-chloro-5-nitrophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 107200506
4-(5-bromo-2-chlorobenzoyl)morpholine-2-carbonitrile
CID 78945745
(2-amino-3-chloro-5-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107200041
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
4-(2,3-dichlorobenzoyl)morpholine-2-carbonitrile
CID 78945716
4-(2-hydrazinyl-3-nitrobenzoyl)morpholine-2-carbonitrile
CID 115937240
(2-chloro-5-nitrophenyl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 81203359
(2-amino-3-chloro-5-nitrophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 107200916

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile (CID 107200674) is 4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile is N#CC1CN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2N)CCO1.
What is the InChIKey of 4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile?
The InChIKey is WAGFOCTVJQDUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c13-10-4-7(17(19)20)3-9(11(10)15)12(18)16-1-2-21-8(5-14)6-16/h3-4,8H,1-2,6,15H2.
What are the key properties of 4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile?
4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile has a molecular weight of 310.70 g/mol, XLogP of 1.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-chloro-5-nitrobenzoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 107200674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).