2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid

C10H11ClN2O4 — CID 79580061

IUPAC2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-12(6-10(14)15)5-7-4-8(11)2-3-9(7)13(16)17/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyZOOPPASRJDLYHZ-UHFFFAOYSA-N
MW258.66 g/mol
LogP1.76
Rot. Bonds5

About 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid

2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid (PubChem CID 79580061) has the molecular formula C10H11ClN2O4 and a molecular weight of 258.66 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
PubChem CID79580061
Molecular FormulaC10H11ClN2O4
Molecular Weight258.66 g/mol
Exact Mass258.04
IUPAC Name2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
SMILESCN(CC(=O)O)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H11ClN2O4/c1-12(6-10(14)15)5-7-4-8(11)2-3-9(7)13(16)17/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyZOOPPASRJDLYHZ-UHFFFAOYSA-N
XLogP1.76
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.66
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
CID 79580670
1-[(5-chloro-2-nitrophenyl)methyl-methylamino]-3-methoxypropan-2-ol
CID 79493100
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140
3-[(5-chloro-2-nitrophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 79421061
2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
CID 62102432
3-[(5-chloro-2-nitrophenyl)methyl-cyclopropylamino]propanoic acid
CID 79580758
ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid
CID 138688122
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]cyclohexan-1-ol
CID 102636666
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-(2-nitrophenyl)acetamide
CID 9136571
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid (CID 79580061) is 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid is CN(CC(=O)O)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid?
The InChIKey is ZOOPPASRJDLYHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2O4/c1-12(6-10(14)15)5-7-4-8(11)2-3-9(7)13(16)17/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid?
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid has a molecular weight of 258.66 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid is sourced from PubChem (CID 79580061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).