2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid

C12H15ClN2O5 — CID 62102758

IUPAC2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O5/c1-20-5-4-14(8-12(16)17)7-9-2-3-10(13)6-11(9)15(18)19/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyVLBPIGZVXQQMPM-UHFFFAOYSA-N
MW302.71 g/mol
LogP1.78
Rot. Bonds8

About 2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid

2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid (PubChem CID 62102758) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
PubChem CID62102758
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
SMILESCOCCN(CC(=O)O)Cc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O5/c1-20-5-4-14(8-12(16)17)7-9-2-3-10(13)6-11(9)15(18)19/h2-3,6H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyVLBPIGZVXQQMPM-UHFFFAOYSA-N
XLogP1.78
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 51.78
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

2-[carboxymethyl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid;2-[carboxymethyl-[(3-nitrophenyl)methyl]amino]acetic acid
CID 88625896
2-[(4-chloro-2-nitrophenyl)methyl-(cyclopropylmethyl)amino]acetic acid
CID 62101944
2-[butan-2-yl-[(4-chloro-2-nitrophenyl)methyl]amino]acetic acid
CID 62102432
3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 79421546
2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile
CID 62101935
1-(4-chloro-2-nitrophenyl)-N-(2-methoxyethoxy)methanamine
CID 82721919
2-methoxy-N-(2-methoxyethyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 78807389
N-[(4-chloro-2-nitrophenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 62843095
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
ethyl 2-[(4-chloro-2-nitrophenyl)methyl-propan-2-ylamino]acetate
CID 62102439
3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117
2-(4-chloro-N-ethyl-2-nitroanilino)acetic acid
CID 54900140

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid?
The IUPAC name of 2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid (CID 62102758) is 2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid is COCCN(CC(=O)O)Cc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid?
The InChIKey is VLBPIGZVXQQMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-20-5-4-14(8-12(16)17)7-9-2-3-10(13)6-11(9)15(18)19/h2-3,6H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid?
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid has a molecular weight of 302.71 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid is sourced from PubChem (CID 62102758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).