2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile

C14H15N3O2 — CID 170324676

IUPAC2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile
SMILESCN1CC=C(c2ccc([N+](=O)[O-])cc2CC#N)CC1
InChIInChI=1S/C14H15N3O2/c1-16-8-5-11(6-9-16)14-3-2-13(17(18)19)10-12(14)4-7-15/h2-3,5,10H,4,6,8-9H2,1H3
InChIKeyXDKRVXJUWMMJOT-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.38
Rot. Bonds3

About 2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile

2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile (PubChem CID 170324676) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile
PubChem CID170324676
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile
SMILESCN1CC=C(c2ccc([N+](=O)[O-])cc2CC#N)CC1
InChIInChI=1S/C14H15N3O2/c1-16-8-5-11(6-9-16)14-3-2-13(17(18)19)10-12(14)4-7-15/h2-3,5,10H,4,6,8-9H2,1H3
InChIKeyXDKRVXJUWMMJOT-UHFFFAOYSA-N
XLogP2.38
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-(cyanomethyl)-4-nitrobenzoic acid
CID 70395792
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
1-methyl-4-(4-nitrophenoxy)-3,6-dihydro-2H-pyridine
CID 10059915
N-[3-methyl-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]formamide
CID 165118334
1-(4-fluorophenyl)-3-[4-[4-nitro-2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propan-1-ol;hydrochloride
CID 86298988
2-ethyl-4-nitrobenzonitrile
CID 67236310
2-(4-methyl-2-nitrophenyl)acetonitrile
CID 24729525
N-[2-methoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]formamide
CID 121269095
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
4-(2-ethoxy-4-nitrophenyl)-1,2,3,6-tetrahydropyridine
CID 168896943
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile
CID 115766601
2-(3-fluoro-2-methoxy-5-nitrophenyl)acetonitrile
CID 117299777

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile?
The IUPAC name of 2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile (CID 170324676) is 2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile.
What is the SMILES notation for 2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile?
The canonical SMILES for 2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile is CN1CC=C(c2ccc([N+](=O)[O-])cc2CC#N)CC1.
What is the InChIKey of 2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile?
The InChIKey is XDKRVXJUWMMJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-16-8-5-11(6-9-16)14-3-2-13(17(18)19)10-12(14)4-7-15/h2-3,5,10H,4,6,8-9H2,1H3.
What are the key properties of 2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile?
2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile has a molecular weight of 257.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-5-nitrophenyl]acetonitrile is sourced from PubChem (CID 170324676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).