4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile

C13H15N3O3 — CID 78946105

IUPAC4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile
SMILESCc1c(CN2CCOC(C#N)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-10-11(3-2-4-13(10)16(17)18)8-15-5-6-19-12(7-14)9-15/h2-4,12H,5-6,8-9H2,1H3
InChIKeyCSQSQOHOOXVQQZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.63
Rot. Bonds3

About 4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile

4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile (PubChem CID 78946105) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile
PubChem CID78946105
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile
SMILESCc1c(CN2CCOC(C#N)C2)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-10-11(3-2-4-13(10)16(17)18)8-15-5-6-19-12(7-14)9-15/h2-4,12H,5-6,8-9H2,1H3
InChIKeyCSQSQOHOOXVQQZ-UHFFFAOYSA-N
XLogP1.63
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.63
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-[(4-chloro-2-nitrophenyl)methyl]morpholine-2-carbonitrile
CID 78967307
(3S)-1-[(2-methyl-3-nitrophenyl)methyl]pyrrolidin-3-amine
CID 81491890
4-methyl-1-[(2-methyl-3-nitrophenyl)methyl]piperidine-4-carbonitrile
CID 103994058
4-[(2-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 79674457
1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-amine;hydrochloride
CID 119908405
1-[4-[(2-nitrophenyl)methyl]morpholin-2-yl]ethanamine
CID 81490216
4-[1-[(2-methyl-3-nitrophenyl)methyl]piperidin-4-yl]phenol
CID 60506340
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
methyl 1-[(2-methyl-3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 78920344
4-[(2,6-dichloro-3-pyridinyl)methyl]morpholine-2-carbonitrile
CID 106993855
4-[2-(4-nitrophenyl)-2-oxoethyl]morpholine-2-carbonitrile
CID 79674820
4-[(2-methyl-3-nitrophenyl)methyl]piperazin-2-one
CID 47277834

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile?
The IUPAC name of 4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile (CID 78946105) is 4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile.
What is the SMILES notation for 4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile?
The canonical SMILES for 4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile is Cc1c(CN2CCOC(C#N)C2)cccc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile?
The InChIKey is CSQSQOHOOXVQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-10-11(3-2-4-13(10)16(17)18)8-15-5-6-19-12(7-14)9-15/h2-4,12H,5-6,8-9H2,1H3.
What are the key properties of 4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile?
4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-3-nitrophenyl)methyl]morpholine-2-carbonitrile is sourced from PubChem (CID 78946105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).