2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile

C13H15N3O3 — CID 115500682

IUPAC2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
SMILESN#Cc1cc(OCC2CCCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c14-8-10-7-12(4-5-13(10)16(17)18)19-9-11-3-1-2-6-15-11/h4-5,7,11,15H,1-3,6,9H2
InChIKeyVMOJKBFZGTVGPN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.99
Rot. Bonds4

About 2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile

2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile (PubChem CID 115500682) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
PubChem CID115500682
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile
SMILESN#Cc1cc(OCC2CCCCN2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c14-8-10-7-12(4-5-13(10)16(17)18)19-9-11-3-1-2-6-15-11/h4-5,7,11,15H,1-3,6,9H2
InChIKeyVMOJKBFZGTVGPN-UHFFFAOYSA-N
XLogP1.99
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
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

3-nitro-2-(piperidin-2-ylmethoxy)benzonitrile
CID 90038503
2-[[4-nitro-3-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 62348337
2-bromo-4-(piperidin-2-ylmethoxy)benzonitrile
CID 107281541
2-nitro-5-(oxan-2-ylmethoxy)benzonitrile
CID 115501400
4-(piperidin-2-ylmethoxy)-2-(trifluoromethyl)benzonitrile
CID 62349150
2-fluoro-4-(pyrrolidin-2-ylmethoxy)benzonitrile
CID 107923348
3-(piperidin-2-ylmethoxy)benzonitrile
CID 63297477
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
CID 106618500
(2S)-2-[(3-nitrophenoxy)methyl]pyrrolidine;hydrochloride
CID 67804264
(2R)-2-[(4-methoxy-2-nitrophenoxy)methyl]pyrrolidine
CID 102820051
2-[(3-methyl-5-nitrophenoxy)methyl]piperidine
CID 112649703
(2R)-2-(naphthalen-2-yloxymethyl)piperidine
CID 26192553

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile?
The IUPAC name of 2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile (CID 115500682) is 2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile?
The canonical SMILES for 2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile is N#Cc1cc(OCC2CCCCN2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile?
The InChIKey is VMOJKBFZGTVGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-8-10-7-12(4-5-13(10)16(17)18)19-9-11-3-1-2-6-15-11/h4-5,7,11,15H,1-3,6,9H2.
What are the key properties of 2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile?
2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(piperidin-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 115500682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).