(2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile

C11H12N4O2 — CID 15939045

IUPAC(2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O2/c12-8-11-2-1-7-14(11)13-9-3-5-10(6-4-9)15(16)17/h3-6,11,13H,1-2,7H2/t11-/m0/s1
InChIKeyPFDNFMSCSWFMNM-NSHDSACASA-N
MW232.24 g/mol
LogP1.91
Rot. Bonds3

About (2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile

(2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile (PubChem CID 15939045) has the molecular formula C11H12N4O2 and a molecular weight of 232.24 g/mol. Its IUPAC name is (2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile
PubChem CID15939045
Molecular FormulaC11H12N4O2
Molecular Weight232.24 g/mol
Exact Mass232.10
IUPAC Name(2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N4O2/c12-8-11-2-1-7-14(11)13-9-3-5-10(6-4-9)15(16)17/h3-6,11,13H,1-2,7H2/t11-/m0/s1
InChIKeyPFDNFMSCSWFMNM-NSHDSACASA-N
XLogP1.91
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.91
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

(2S)-1-(4-nitroanilino)piperidine-2-carbonitrile
CID 15939044
1-[(2S,4S)-4-(4-nitroanilino)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 67506829
1-(4-nitroanilino)pyrrolidin-2-one
CID 3842405
1-[2-[amino-[(4-nitrophenyl)methyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 10126986
(2S)-1-[2-[[1-(4-nitrophenyl)-3-tricyclo[3.3.1.03,7]nonanyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 24853442
1-(3-fluoro-4-nitrophenyl)sulfonylpyrrolidine-2-carbonitrile
CID 82854286
1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine
CID 47406229
1,2-dimethyl-N-(4-nitrophenyl)piperidin-4-amine
CID 79033555
N-(dicyclopropylmethyl)-4-nitroaniline
CID 43425665
sodium;acetonitrile;1,4-dinitrobenzene;hydride
CID 175263716
N-bromo-4-nitroaniline
CID 54285277
(1R,6R)-N'-(4-nitrophenyl)bicyclo[4.1.0]heptane-7-carbohydrazide
CID 98215452

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile (CID 15939045) is (2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile?
The InChIKey is PFDNFMSCSWFMNM-NSHDSACASA-N. The full InChI is InChI=1S/C11H12N4O2/c12-8-11-2-1-7-14(11)13-9-3-5-10(6-4-9)15(16)17/h3-6,11,13H,1-2,7H2/t11-/m0/s1.
What are the key properties of (2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile?
(2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile has a molecular weight of 232.24 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-nitroanilino)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 15939045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).