5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid

C15H12N2O5 — CID 22665972

IUPAC5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(C(Nc2ccc(C#N)cc2)C(=O)O)cc1C(=O)O
InChIInChI=1S/C15H12N2O5/c1-8-11(14(18)19)6-12(22-8)13(15(20)21)17-10-4-2-9(7-16)3-5-10/h2-6,13,17H,1H3,(H,18,19)(H,20,21)
InChIKeyHEWIHYGMMQXTRB-UHFFFAOYSA-N
MW300.27 g/mol
LogP2.40
Rot. Bonds5

About 5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid

5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid (PubChem CID 22665972) has the molecular formula C15H12N2O5 and a molecular weight of 300.27 g/mol. Its IUPAC name is 5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
PubChem CID22665972
Molecular FormulaC15H12N2O5
Molecular Weight300.27 g/mol
Exact Mass300.07
IUPAC Name5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid
SMILESCc1oc(C(Nc2ccc(C#N)cc2)C(=O)O)cc1C(=O)O
InChIInChI=1S/C15H12N2O5/c1-8-11(14(18)19)6-12(22-8)13(15(20)21)17-10-4-2-9(7-16)3-5-10/h2-6,13,17H,1H3,(H,18,19)(H,20,21)
InChIKeyHEWIHYGMMQXTRB-UHFFFAOYSA-N
XLogP2.40
TPSA123.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-cyanoanilino)-2-methylbenzoic acid
CID 63652832
2-(4-cyanoanilino)-2-phenylacetic acid
CID 22039129
2-(3-amino-5-methylphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039818
2-(2-bromo-4,5-dimethoxyphenyl)-2-(4-cyanoanilino)acetic acid
CID 22039511
2-(4-cyanoanilino)-2-(3-ethyl-5-hydroxyphenyl)acetic acid
CID 22039520
2-(4-cyanoanilino)-2-(5-ethyl-2-hydroxyphenyl)acetic acid
CID 22038965
3-[carboxy-(4-cyanoanilino)methyl]-5-(hydroxymethyl)benzoic acid
CID 22039162
2-(3,5-dichloroanilino)-2-(4-methoxycarbonyl-5-methylfuran-2-yl)acetic acid
CID 10109019
2-(4-cyanoanilino)-2-[3-ethoxy-5-(2-ethoxy-2-oxoethoxy)phenyl]acetic acid
CID 22040000
2-(4-cyanoanilino)-2-(7-methoxy-1,3-benzodioxol-5-yl)acetic acid
CID 22039551
(2S,3S)-2-(4-cyanoanilino)-3-methylpentanoic acid
CID 120964660
5-[(1S)-1-chloroethyl]-2-methylfuran-3-carboxylic acid
CID 97307974

Frequently Asked Questions

What is the IUPAC name of 5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid?
The IUPAC name of 5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid (CID 22665972) is 5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid?
The canonical SMILES for 5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid is Cc1oc(C(Nc2ccc(C#N)cc2)C(=O)O)cc1C(=O)O.
What is the InChIKey of 5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid?
The InChIKey is HEWIHYGMMQXTRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5/c1-8-11(14(18)19)6-12(22-8)13(15(20)21)17-10-4-2-9(7-16)3-5-10/h2-6,13,17H,1H3,(H,18,19)(H,20,21).
What are the key properties of 5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid?
5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid has a molecular weight of 300.27 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[carboxy-(4-cyanoanilino)methyl]-2-methylfuran-3-carboxylic acid is sourced from PubChem (CID 22665972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).