1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid

C13H8FN3O4 — CID 107118631

IUPAC1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESN#Cc1cccc(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1F
InChIInChI=1S/C13H8FN3O4/c14-12-8(5-15)2-1-3-9(12)6-16-7-10(17(20)21)4-11(16)13(18)19/h1-4,7H,6H2,(H,18,19)
InChIKeyUCFHCNFOLFWJBA-UHFFFAOYSA-N
MW289.22 g/mol
LogP2.15
Rot. Bonds4

About 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid

1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid (PubChem CID 107118631) has the molecular formula C13H8FN3O4 and a molecular weight of 289.22 g/mol. Its IUPAC name is 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
PubChem CID107118631
Molecular FormulaC13H8FN3O4
Molecular Weight289.22 g/mol
Exact Mass289.05
IUPAC Name1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
SMILESN#Cc1cccc(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1F
InChIInChI=1S/C13H8FN3O4/c14-12-8(5-15)2-1-3-9(12)6-16-7-10(17(20)21)4-11(16)13(18)19/h1-4,7H,6H2,(H,18,19)
InChIKeyUCFHCNFOLFWJBA-UHFFFAOYSA-N
XLogP2.15
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 52.15
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-[(2-chloro-4-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61292950
1-[10-(2-carboxy-4-nitropyrrol-1-yl)decyl]-4-nitropyrrole-2-carboxylic acid
CID 11744470
1-[(2,5-dimethylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61481801
1-[(3-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 61293133
1-(1-benzothiophen-3-ylmethyl)-4-nitropyrrole-2-carboxylic acid
CID 63738088
1-[(3-cyano-2-fluorophenyl)methyl]-3-methylpyrazole-4-carboxylic acid
CID 107118637
1-[(2-methoxy-5-methylphenyl)methyl]-4-nitropyrrole-2-carboxylic acid
CID 62160472
1-hexyl-4-nitropyrrole-2-carboxylic acid
CID 61294611
1-(2-ethylsulfonylethyl)-4-nitropyrrole-2-carboxylic acid
CID 61292578
4-[(3-cyano-2-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673922
4-nitro-1-(1,2,4-oxadiazol-3-ylmethyl)pyrrole-2-carboxylic acid
CID 61294053
3-amino-1-[(3-cyano-2-fluorophenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107324750

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The IUPAC name of 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid (CID 107118631) is 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid is N#Cc1cccc(Cn2cc([N+](=O)[O-])cc2C(=O)O)c1F.
What is the InChIKey of 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
The InChIKey is UCFHCNFOLFWJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8FN3O4/c14-12-8(5-15)2-1-3-9(12)6-16-7-10(17(20)21)4-11(16)13(18)19/h1-4,7H,6H2,(H,18,19).
What are the key properties of 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid?
1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid has a molecular weight of 289.22 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-2-fluorophenyl)methyl]-4-nitropyrrole-2-carboxylic acid is sourced from PubChem (CID 107118631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).