2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride

C12H14ClN3O3 — CID 66747036

IUPAC2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride
SMILESN#Cc1c(OC[C@@H]2CCC[NH2+]2)cccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C12H13N3O3.ClH/c13-7-10-11(15(16)17)4-1-5-12(10)18-8-9-3-2-6-14-9;/h1,4-5,9,14H,2-3,6,8H2;1H/t9-;/m0./s1
InChIKeyQNDLSBHRPQQVDK-FVGYRXGTSA-N
MW283.71 g/mol
LogP-2.42
Rot. Bonds4

About 2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride

2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride (PubChem CID 66747036) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride.

Molecular Properties

Compound Name2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride
PubChem CID66747036
Molecular FormulaC12H14ClN3O3
Molecular Weight283.71 g/mol
Exact Mass283.07
IUPAC Name2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride
SMILESN#Cc1c(OC[C@@H]2CCC[NH2+]2)cccc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C12H13N3O3.ClH/c13-7-10-11(15(16)17)4-1-5-12(10)18-8-9-3-2-6-14-9;/h1,4-5,9,14H,2-3,6,8H2;1H/t9-;/m0./s1
InChIKeyQNDLSBHRPQQVDK-FVGYRXGTSA-N
XLogP-2.42
TPSA92.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 5-2.42
H-Bond Donors ≤ 51
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-nitro-6-[[(2R)-oxolan-2-yl]methoxy]benzonitrile
CID 124561898
2-nitro-6-(pyrrolidin-1-ylmethoxy)benzonitrile
CID 174965906
2-hexoxy-6-nitrobenzonitrile
CID 125468963
2-[(1-butanoylpiperidin-2-yl)methoxy]-6-nitrobenzonitrile
CID 90039462
2-cyclohex-2-en-1-yloxy-6-nitrobenzonitrile
CID 66747185
tert-butyl 2-[(2-cyano-3-nitrophenoxy)methyl]piperidine-1-carboxylate
CID 86714300
2-nitro-6-(oxolan-3-yloxy)benzonitrile
CID 66747016
2-nitro-6-(2-pyrazol-1-ylethoxy)benzonitrile
CID 66747214
2-(3-methylcyclopentyl)oxy-6-nitrobenzonitrile
CID 67400110
tert-butyl formate;2-nitro-6-(2-piperidin-4-ylethoxy)benzonitrile
CID 174965302
tert-butyl-[1-(2-cyano-3-nitrophenoxy)-2-methylpropan-2-yl]carbamic acid
CID 90342946
2-fluoro-6-[(2-fluoro-3-nitrophenyl)methoxy]benzonitrile
CID 107348702

Frequently Asked Questions

What is the IUPAC name of 2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride?
The IUPAC name of 2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride (CID 66747036) is 2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride.
What is the SMILES notation for 2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride?
The canonical SMILES for 2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride is N#Cc1c(OC[C@@H]2CCC[NH2+]2)cccc1[N+](=O)[O-].[Cl-].
What is the InChIKey of 2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride?
The InChIKey is QNDLSBHRPQQVDK-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H13N3O3.ClH/c13-7-10-11(15(16)17)4-1-5-12(10)18-8-9-3-2-6-14-9;/h1,4-5,9,14H,2-3,6,8H2;1H/t9-;/m0./s1.
What are the key properties of 2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride?
2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride has a molecular weight of 283.71 g/mol, XLogP of -2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-6-[[(2S)-pyrrolidin-1-ium-2-yl]methoxy]benzonitrile chloride is sourced from PubChem (CID 66747036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).