4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile

C12H12ClN3O3 — CID 78967307

IUPAC4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H12ClN3O3/c13-10-2-1-9(12(5-10)16(17)18)7-15-3-4-19-11(6-14)8-15/h1-2,5,11H,3-4,7-8H2
InChIKeyOOMZALOGPKUBRE-UHFFFAOYSA-N
MW281.70 g/mol
LogP1.97
Rot. Bonds3

About 4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile

4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile (PubChem CID 78967307) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile
PubChem CID78967307
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile
SMILESN#CC1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCO1
InChIInChI=1S/C12H12ClN3O3/c13-10-2-1-9(12(5-10)16(17)18)7-15-3-4-19-11(6-14)8-15/h1-2,5,11H,3-4,7-8H2
InChIKeyOOMZALOGPKUBRE-UHFFFAOYSA-N
XLogP1.97
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 51.97
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

1-[4-[(4-chloro-2-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81491023
4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile
CID 78946105
4-[(2,6-dichloro-3-pyridinyl)methyl]morpholine-2-carbonitrile
CID 106993855
4-(5-chloro-2-nitrophenyl)morpholine-2-carbonitrile
CID 115469457
1-[(4-chloro-2-nitrophenyl)methyl]piperidin-3-amine
CID 55035894
[4-[(2,4-dinitrophenyl)methyl]morpholin-2-yl]methanol
CID 81207931
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-4-ol
CID 114502462
(3R)-1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperazine
CID 104975926
1-[(4-chloro-2-nitrophenyl)methyl]-4-methylpyrrolidin-3-amine
CID 103577236
1-[(4-chloro-2-nitrophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923396
4-[(2-fluoro-4-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 102876748
1-[(4-chloro-2-nitrophenyl)methyl]-3-methylpiperidin-3-ol
CID 115874215

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile (CID 78967307) is 4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile is N#CC1CN(Cc2ccc(Cl)cc2[N+](=O)[O-])CCO1.
What is the InChIKey of 4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile?
The InChIKey is OOMZALOGPKUBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c13-10-2-1-9(12(5-10)16(17)18)7-15-3-4-19-11(6-14)8-15/h1-2,5,11H,3-4,7-8H2.
What are the key properties of 4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile?
4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile has a molecular weight of 281.70 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile is sourced from PubChem (CID 78967307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).