methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate

C11H13ClN2O4 — CID 62005604

IUPACmethyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-13(6-5-11(15)18-2)9-4-3-8(12)7-10(9)14(16)17/h3-4,7H,5-6H2,1-2H3
InChIKeyZIIMWWBIYHQASO-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.25
Rot. Bonds5

About methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate

methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate (PubChem CID 62005604) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
PubChem CID62005604
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Namemethyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
SMILESCOC(=O)CCN(C)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13ClN2O4/c1-13(6-5-11(15)18-2)9-4-3-8(12)7-10(9)14(16)17/h3-4,7H,5-6H2,1-2H3
InChIKeyZIIMWWBIYHQASO-UHFFFAOYSA-N
XLogP2.25
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.25
H-Bond Donors ≤ 50
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

methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
methyl 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
CID 62005975
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
CID 62004488
4-(4-chloro-N-methyl-2-nitroanilino)butanoic acid
CID 43329711
methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate
CID 115556257
methyl 3-(2,3-difluoro-N-methyl-6-nitroanilino)propanoate
CID 62532501
methyl 3-[methyl-(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103142787
3-(4-fluoro-N-methyl-2-nitroanilino)propanoic acid
CID 60986759
3-(4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66066231
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
CID 13450227
methyl 3-(2-carbamothioyl-5-chloro-N-methylanilino)propanoate
CID 55182527

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate?
The IUPAC name of methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate (CID 62005604) is methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate is COC(=O)CCN(C)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate?
The InChIKey is ZIIMWWBIYHQASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-13(6-5-11(15)18-2)9-4-3-8(12)7-10(9)14(16)17/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate?
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate has a molecular weight of 272.69 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate is sourced from PubChem (CID 62005604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).