methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate

C12H14Cl2N2O4 — CID 106891970

IUPACmethyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
SMILESCCN(CCC(=O)OC)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-3-15(5-4-11(17)20-2)12-9(13)6-8(16(18)19)7-10(12)14/h6-7H,3-5H2,1-2H3
InChIKeyWCJQRCXZMBNBEI-UHFFFAOYSA-N
MW321.16 g/mol
LogP3.29
Rot. Bonds6

About methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate

methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate (PubChem CID 106891970) has the molecular formula C12H14Cl2N2O4 and a molecular weight of 321.16 g/mol. Its IUPAC name is methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
PubChem CID106891970
Molecular FormulaC12H14Cl2N2O4
Molecular Weight321.16 g/mol
Exact Mass320.03
IUPAC Namemethyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
SMILESCCN(CCC(=O)OC)c1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H14Cl2N2O4/c1-3-15(5-4-11(17)20-2)12-9(13)6-8(16(18)19)7-10(12)14/h6-7H,3-5H2,1-2H3
InChIKeyWCJQRCXZMBNBEI-UHFFFAOYSA-N
XLogP3.29
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
CID 66077647
methyl 3-(N-ethyl-3-methyl-4-nitroanilino)propanoate
CID 62005722
methyl 3-(N-ethyl-4-methyl-3-nitroanilino)propanoate
CID 62911658
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122
methyl 3-(2-chloro-4-nitrophenyl)propanoate
CID 70066085
methyl 3-(N-ethyl-4-fluoro-5-methyl-2-nitroanilino)propanoate
CID 103594328
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
methyl 3-[ethyl-(3-nitrophenyl)sulfonylamino]propanoate
CID 61010794
methyl 4-[(3-chloro-5-nitrobenzoyl)-methylamino]butanoate
CID 78994174
methyl 3-(N-ethyl-4-fluoro-5-methoxy-2-nitroanilino)propanoate
CID 63598517
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
methyl 2-(N-ethyl-3-methyl-5-nitroanilino)acetate
CID 112649682

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate?
The IUPAC name of methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate (CID 106891970) is methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate is CCN(CCC(=O)OC)c1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate?
The InChIKey is WCJQRCXZMBNBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O4/c1-3-15(5-4-11(17)20-2)12-9(13)6-8(16(18)19)7-10(12)14/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate?
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate has a molecular weight of 321.16 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate is sourced from PubChem (CID 106891970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).