4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile

C15H19N3O3 — CID 100663909

IUPAC4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile
SMILESCCC[C@@]1(CO)CCCN1c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-2-6-15(11-19)7-3-8-17(15)13-5-4-12(10-16)9-14(13)18(20)21/h4-5,9,19H,2-3,6-8,11H2,1H3/t15-/m0/s1
InChIKeyUKUKRFNBVNKLCW-HNNXBMFYSA-N
MW289.33 g/mol
LogP2.60
Rot. Bonds5

About 4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile

4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile (PubChem CID 100663909) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile
PubChem CID100663909
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile
SMILESCCC[C@@]1(CO)CCCN1c1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C15H19N3O3/c1-2-6-15(11-19)7-3-8-17(15)13-5-4-12(10-16)9-14(13)18(20)21/h4-5,9,19H,2-3,6-8,11H2,1H3/t15-/m0/s1
InChIKeyUKUKRFNBVNKLCW-HNNXBMFYSA-N
XLogP2.60
TPSA90.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.60
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

1-(4-cyano-2-nitrophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146931
1-(4-cyano-2-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 63031844
2-[1-(4-cyano-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 61009301
4-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-3-nitrobenzonitrile
CID 16797153
4-(3-methylpiperazin-1-yl)-3-nitrobenzonitrile
CID 62478922
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-3-nitrobenzonitrile
CID 40560292
1-(2-chloro-4-nitrophenyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977719
2-[4-(4-cyano-2-nitrophenyl)-1,4-diazepan-1-yl]-N-prop-2-ynylacetamide
CID 133312911
1-(4-cyano-2-fluorophenyl)-3-propylpiperidine-3-carboxylic acid
CID 63136495
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245653
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-nitrobenzonitrile
CID 93245651

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile (CID 100663909) is 4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile is CCC[C@@]1(CO)CCCN1c1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile?
The InChIKey is UKUKRFNBVNKLCW-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-6-15(11-19)7-3-8-17(15)13-5-4-12(10-16)9-14(13)18(20)21/h4-5,9,19H,2-3,6-8,11H2,1H3/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile?
4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile has a molecular weight of 289.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(hydroxymethyl)-2-propylpyrrolidin-1-yl]-3-nitrobenzonitrile is sourced from PubChem (CID 100663909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).