2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid

C10H9ClN2O6 — CID 70432634

IUPAC2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid
SMILESCOC(NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O
InChIInChI=1S/C10H9ClN2O6/c1-19-9(10(15)16)12-8(14)5-2-3-7(13(17)18)6(11)4-5/h2-4,9H,1H3,(H,12,14)(H,15,16)
InChIKeyFZVTZXDPIDWZSM-UHFFFAOYSA-N
MW288.64 g/mol
LogP1.04
Rot. Bonds5

About 2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid

2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid (PubChem CID 70432634) has the molecular formula C10H9ClN2O6 and a molecular weight of 288.64 g/mol. Its IUPAC name is 2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid
PubChem CID70432634
Molecular FormulaC10H9ClN2O6
Molecular Weight288.64 g/mol
Exact Mass288.01
IUPAC Name2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid
SMILESCOC(NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O
InChIInChI=1S/C10H9ClN2O6/c1-19-9(10(15)16)12-8(14)5-2-3-7(13(17)18)6(11)4-5/h2-4,9H,1H3,(H,12,14)(H,15,16)
InChIKeyFZVTZXDPIDWZSM-UHFFFAOYSA-N
XLogP1.04
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.64
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(3-chloro-4-nitrobenzoyl)amino]propanoate
CID 82781155
3-chloro-N-(1,3-dihydroxypropan-2-yl)-4-nitrobenzamide
CID 82780451
3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 82780779
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449
3-chloro-N-(1-hydroxybutan-2-yl)-4-nitrobenzamide
CID 82781095
3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103873347
3-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
3-methylbutan-2-yl 3-chloro-4-nitrobenzoate
CID 82786575
2-[(3-methoxy-4-nitrobenzoyl)amino]propanoic acid
CID 83767983
N-(2-acetamidoethyl)-3-chloro-4-nitrobenzamide
CID 82781778
3-chloro-N-(2-methylcyclopropyl)-4-nitrobenzamide
CID 82780340
3-chloro-N-(2,3-dihydroxypropyl)-4-nitrobenzamide
CID 82780881

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid?
The IUPAC name of 2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid (CID 70432634) is 2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid.
What is the SMILES notation for 2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid?
The canonical SMILES for 2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid is COC(NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid?
The InChIKey is FZVTZXDPIDWZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O6/c1-19-9(10(15)16)12-8(14)5-2-3-7(13(17)18)6(11)4-5/h2-4,9H,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid?
2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid has a molecular weight of 288.64 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-nitrobenzoyl)amino]-2-methoxyacetic acid is sourced from PubChem (CID 70432634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).