4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile

C12H12BrN3O3 — CID 103269477

IUPAC4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile
SMILESCc1cc(N2CCOC(C#N)C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O3/c1-8-4-12(10(13)5-11(8)16(17)18)15-2-3-19-9(6-14)7-15/h4-5,9H,2-3,7H2,1H3
InChIKeyXIPRPNKACYPMFM-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.39
Rot. Bonds2

About 4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile

4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile (PubChem CID 103269477) has the molecular formula C12H12BrN3O3 and a molecular weight of 326.15 g/mol. Its IUPAC name is 4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile
PubChem CID103269477
Molecular FormulaC12H12BrN3O3
Molecular Weight326.15 g/mol
Exact Mass325.01
IUPAC Name4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile
SMILESCc1cc(N2CCOC(C#N)C2)c(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O3/c1-8-4-12(10(13)5-11(8)16(17)18)15-2-3-19-9(6-14)7-15/h4-5,9H,2-3,7H2,1H3
InChIKeyXIPRPNKACYPMFM-UHFFFAOYSA-N
XLogP2.39
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(5-methyl-4-nitro-2-pyridinyl)morpholine-2-carbonitrile
CID 83268548
4-(5-chloro-2-nitrophenyl)morpholine-2-carbonitrile
CID 115469457
4-(4-fluoro-2-nitrophenyl)morpholine-2-carbonitrile
CID 78946425
3-(2-cyanomorpholin-4-yl)-4-nitrobenzoic acid
CID 82784039
4-[4-(1-hydroxyethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 79674902
4-[5-(hydroxymethyl)-2-nitrophenyl]morpholine-2-carbonitrile
CID 133437639
4-(2-amino-4-nitrophenyl)morpholine-2-carbonitrile
CID 79675221
methyl 2-chloro-4-(2-cyanomorpholin-4-yl)-5-nitrobenzoate
CID 133388554
4-(5-chloro-2-methylphenyl)morpholine-2-carbonitrile
CID 117009748
4-(3-bromo-5-methyl-2-pyridinyl)morpholine-2-carbonitrile
CID 105366531
4-(3-fluoro-5-nitrophenyl)morpholine-2-carbonitrile
CID 80748458
4-[2-(difluoromethoxy)-4-nitrophenyl]morpholine-2-carbonitrile
CID 133467733

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile (CID 103269477) is 4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile is Cc1cc(N2CCOC(C#N)C2)c(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile?
The InChIKey is XIPRPNKACYPMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O3/c1-8-4-12(10(13)5-11(8)16(17)18)15-2-3-19-9(6-14)7-15/h4-5,9H,2-3,7H2,1H3.
What are the key properties of 4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile?
4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile has a molecular weight of 326.15 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-methyl-4-nitrophenyl)morpholine-2-carbonitrile is sourced from PubChem (CID 103269477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).