methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate

C10H9ClN2O5 — CID 20848245

IUPACmethyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate
SMILESCOC(=O)CN(C=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H9ClN2O5/c1-18-10(15)5-12(6-14)9-4-7(13(16)17)2-3-8(9)11/h2-4,6H,5H2,1H3
InChIKeyYPHPXHMYNKWVQZ-UHFFFAOYSA-N
MW272.64 g/mol
LogP1.38
Rot. Bonds5

About methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate

methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate (PubChem CID 20848245) has the molecular formula C10H9ClN2O5 and a molecular weight of 272.64 g/mol. Its IUPAC name is methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate
PubChem CID20848245
Molecular FormulaC10H9ClN2O5
Molecular Weight272.64 g/mol
Exact Mass272.02
IUPAC Namemethyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate
SMILESCOC(=O)CN(C=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H9ClN2O5/c1-18-10(15)5-12(6-14)9-4-7(13(16)17)2-3-8(9)11/h2-4,6H,5H2,1H3
InChIKeyYPHPXHMYNKWVQZ-UHFFFAOYSA-N
XLogP1.38
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.64
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

methyl 2-(2-chloro-N-(4-fluorophenyl)sulfonyl-5-nitroanilino)acetate
CID 50894037
methyl 5-(2-chloro-5-nitrophenyl)-3-oxopent-4-enoate
CID 54133752
methyl 2-[benzyl-(2-chloro-5-nitrophenyl)sulfonylamino]acetate
CID 113225434
methyl 2-[1-(2-chloro-5-nitrophenoxy)cyclobutyl]acetate
CID 103272752
methyl 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]acetate
CID 43617901
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
methyl 2-(2-bromo-4-nitro-N-propylanilino)acetate
CID 62006510
N-[(2R)-butan-2-yl]-2-chloro-5-nitrobenzamide
CID 40537964
methyl 3-[(2-chloro-5-nitrophenyl)methylsulfanyl]propanoate
CID 43617637
2-(2-chloro-N-methylsulfonyl-5-nitroanilino)acetamide
CID 50893899
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813
methyl 2-(N-(2-methoxy-2-oxoethyl)-3-nitroanilino)acetate
CID 19389141

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate?
The IUPAC name of methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate (CID 20848245) is methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate.
What is the SMILES notation for methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate?
The canonical SMILES for methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate is COC(=O)CN(C=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate?
The InChIKey is YPHPXHMYNKWVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O5/c1-18-10(15)5-12(6-14)9-4-7(13(16)17)2-3-8(9)11/h2-4,6H,5H2,1H3.
What are the key properties of methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate?
methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate has a molecular weight of 272.64 g/mol, XLogP of 1.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-N-formyl-5-nitroanilino)acetate is sourced from PubChem (CID 20848245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).