1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid

C13H10N4O4 — CID 2950306

IUPAC1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(N2CCCC2C(=O)O)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H10N4O4/c14-6-8-4-11(12(17(20)21)5-9(8)7-15)16-3-1-2-10(16)13(18)19/h4-5,10H,1-3H2,(H,18,19)
InChIKeyNWBVZJYKFIYRTB-UHFFFAOYSA-N
MW286.25 g/mol
LogP1.39
Rot. Bonds3

About 1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid

1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 2950306) has the molecular formula C13H10N4O4 and a molecular weight of 286.25 g/mol. Its IUPAC name is 1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid
PubChem CID2950306
Molecular FormulaC13H10N4O4
Molecular Weight286.25 g/mol
Exact Mass286.07
IUPAC Name1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid
SMILESN#Cc1cc(N2CCCC2C(=O)O)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H10N4O4/c14-6-8-4-11(12(17(20)21)5-9(8)7-15)16-3-1-2-10(16)13(18)19/h4-5,10H,1-3H2,(H,18,19)
InChIKeyNWBVZJYKFIYRTB-UHFFFAOYSA-N
XLogP1.39
TPSA131.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
1-(4-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 19624574
(2S)-1-(4-methylsulfonyl-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 26598161
(2R)-1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]pyrrolidine-2-carboxylic acid
CID 120965117
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
1-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]pyrrolidine-2-carboxylic acid
CID 106748603
1-(3-nitro-4-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43114072
1-(2-cyano-5-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 81300236
1-(4-chloro-2-cyanophenyl)azepane-2-carboxylic acid
CID 64563921
1-(2-cyano-4-methylphenyl)piperidine-2-carboxylic acid
CID 107926576
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid (CID 2950306) is 1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid is N#Cc1cc(N2CCCC2C(=O)O)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is NWBVZJYKFIYRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4/c14-6-8-4-11(12(17(20)21)5-9(8)7-15)16-3-1-2-10(16)13(18)19/h4-5,10H,1-3H2,(H,18,19).
What are the key properties of 1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid?
1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 286.25 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dicyano-2-nitrophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 2950306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).