2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid

C12H15ClN2O5 — CID 115555395

IUPAC2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid
SMILESCOCCN(CC(=O)O)c1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15ClN2O5/c1-8-5-11(15(18)19)9(13)6-10(8)14(3-4-20-2)7-12(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyFALGEPNVVIQRGX-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.09
Rot. Bonds7

About 2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid

2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid (PubChem CID 115555395) has the molecular formula C12H15ClN2O5 and a molecular weight of 302.71 g/mol. Its IUPAC name is 2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid
PubChem CID115555395
Molecular FormulaC12H15ClN2O5
Molecular Weight302.71 g/mol
Exact Mass302.07
IUPAC Name2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid
SMILESCOCCN(CC(=O)O)c1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15ClN2O5/c1-8-5-11(15(18)19)9(13)6-10(8)14(3-4-20-2)7-12(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17)
InChIKeyFALGEPNVVIQRGX-UHFFFAOYSA-N
XLogP2.09
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.09
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-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 63598675
2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 66088489
2-[2-methoxyethyl-(5-methyl-3-nitro-2-pyridinyl)amino]acetic acid
CID 66280014
methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate
CID 115556257
2-[(4-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]acetic acid
CID 62102758
1-(5-chloro-N-ethyl-2-methyl-4-nitroanilino)-2-methylpropan-2-ol
CID 115556218
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
1-(5-chloro-2-methyl-4-nitrophenyl)-3-methoxypropan-2-one
CID 115556302
N-[(4-chloro-3-nitrophenyl)methyl]-2-methoxy-N-methylethanamine
CID 61427202
4-[2-methoxyethyl(methyl)amino]-2-methyl-5-nitrobenzoic acid
CID 151745509
2-[2-chloro-N-(2-methoxyethyl)-4-nitroanilino]ethanol
CID 115672534
3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile
CID 115555471

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid?
The IUPAC name of 2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid (CID 115555395) is 2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid.
What is the SMILES notation for 2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid?
The canonical SMILES for 2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid is COCCN(CC(=O)O)c1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of 2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid?
The InChIKey is FALGEPNVVIQRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O5/c1-8-5-11(15(18)19)9(13)6-10(8)14(3-4-20-2)7-12(16)17/h5-6H,3-4,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid?
2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid has a molecular weight of 302.71 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid is sourced from PubChem (CID 115555395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).