2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile

C12H13N3O3 — CID 174965906

IUPAC2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile
SMILESN#Cc1c(OCN2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-8-10-11(15(16)17)4-3-5-12(10)18-9-14-6-1-2-7-14/h3-5H,1-2,6-7,9H2
InChIKeyVBNALMLENRBACW-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.90
Rot. Bonds4

About 2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile

2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile (PubChem CID 174965906) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile
PubChem CID174965906
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile
SMILESN#Cc1c(OCN2CCCC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N3O3/c13-8-10-11(15(16)17)4-3-5-12(10)18-9-14-6-1-2-7-14/h3-5H,1-2,6-7,9H2
InChIKeyVBNALMLENRBACW-UHFFFAOYSA-N
XLogP1.90
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.90
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

2-fluoro-6-(piperidin-1-ylmethoxy)benzonitrile
CID 67301728
2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride
CID 66747036
2-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2-hexoxy-6-nitrobenzonitrile
CID 125468963
2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
CID 90039462
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile
CID 66747214
tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid
CID 90342946
2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile
CID 66747185
tert-butyl N-[6-(2-cyano-3-nitrophenoxy)hexyl]carbamate
CID 66747127
2-nitro-6-(oxolan-3-yloxy)benzonitrile
CID 66747016
N-(2-cyano-3-nitrophenyl)pyrrolidine-1-sulfonamide
CID 169093521

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile?
The IUPAC name of 2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile (CID 174965906) is 2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile.
What is the SMILES notation for 2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile?
The canonical SMILES for 2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile is N#Cc1c(OCN2CCCC2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile?
The InChIKey is VBNALMLENRBACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c13-8-10-11(15(16)17)4-3-5-12(10)18-9-14-6-1-2-7-14/h3-5H,1-2,6-7,9H2.
What are the key properties of 2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile?
2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile has a molecular weight of 247.25 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile is sourced from PubChem (CID 174965906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).