2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid

C12H13N3O4 — CID 81299645

IUPAC2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid
SMILESCOc1ccc(C#N)c(NCC(=O)NCC(=O)O)c1
InChIInChI=1S/C12H13N3O4/c1-19-9-3-2-8(5-13)10(4-9)14-6-11(16)15-7-12(17)18/h2-4,14H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBMERIGRHEAQKIO-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.18
Rot. Bonds6

About 2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid

2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid (PubChem CID 81299645) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid
PubChem CID81299645
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid
SMILESCOc1ccc(C#N)c(NCC(=O)NCC(=O)O)c1
InChIInChI=1S/C12H13N3O4/c1-19-9-3-2-8(5-13)10(4-9)14-6-11(16)15-7-12(17)18/h2-4,14H,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBMERIGRHEAQKIO-UHFFFAOYSA-N
XLogP0.18
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(2-cyano-5-methoxyanilino)acetate
CID 81299411
3-(2-cyano-5-methoxyanilino)-2-methylpropanoic acid
CID 81299735
2-(ethylamino)-4-methoxybenzonitrile
CID 14388672
2-[(2-hydroxy-2-methylpropyl)amino]-4-methoxybenzonitrile
CID 81303362
6-(2-cyano-5-methoxyanilino)-4-ethylhexanoic acid
CID 81296744
4-methoxy-2-(2-methoxyethylamino)benzonitrile
CID 81298922
2-(5-methoxy-2-methylanilino)acetic acid
CID 130496332
4-methoxy-2-(prop-2-enylamino)benzonitrile
CID 81299028
2-(5-bromo-2-cyanoanilino)-N-ethylacetamide
CID 114901468
2-(5-chloro-2-cyanoanilino)-N-ethylacetamide
CID 63081915
2-[(2-hydroxyphenyl)methylamino]-4-methoxybenzonitrile
CID 114332634
2-(5-chloro-2-cyanoanilino)acetic acid
CID 63081728

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid (CID 81299645) is 2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid is COc1ccc(C#N)c(NCC(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid?
The InChIKey is BMERIGRHEAQKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-19-9-3-2-8(5-13)10(4-9)14-6-11(16)15-7-12(17)18/h2-4,14H,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid?
2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid has a molecular weight of 263.25 g/mol, XLogP of 0.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-cyano-5-methoxyanilino)acetyl]amino]acetic acid is sourced from PubChem (CID 81299645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).