methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate

C12H15ClN2O4 — CID 115556257

IUPACmethyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate
SMILESCOC(=O)CCN(C)c1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15ClN2O4/c1-8-6-11(15(17)18)9(13)7-10(8)14(2)5-4-12(16)19-3/h6-7H,4-5H2,1-3H3
InChIKeySPKJZLSUYMSCKG-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.56
Rot. Bonds5

About methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate

methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate (PubChem CID 115556257) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate.

Molecular Properties

Compound Namemethyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate
PubChem CID115556257
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Namemethyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate
SMILESCOC(=O)CCN(C)c1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15ClN2O4/c1-8-6-11(15(17)18)9(13)7-10(8)14(2)5-4-12(16)19-3/h6-7H,4-5H2,1-3H3
InChIKeySPKJZLSUYMSCKG-UHFFFAOYSA-N
XLogP2.56
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.56
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-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanenitrile
CID 115555471
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
2-[5-chloro-N-(2-methoxyethyl)-2-methyl-4-nitroanilino]acetic acid
CID 115555395
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
methyl 3-(N-methyl-2-nitro-4-sulfamoylanilino)propanoate
CID 62004488
methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
CID 66077647
methyl 3-[(3-chloro-4-nitrobenzoyl)-ethylamino]propanoate
CID 103873122
1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene
CID 56992305
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
methyl 3-(2,6-dichloro-N-ethyl-4-nitroanilino)propanoate
CID 106891970
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate?
The IUPAC name of methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate (CID 115556257) is methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate.
What is the SMILES notation for methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate?
The canonical SMILES for methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate is COC(=O)CCN(C)c1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate?
The InChIKey is SPKJZLSUYMSCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-8-6-11(15(17)18)9(13)7-10(8)14(2)5-4-12(16)19-3/h6-7H,4-5H2,1-3H3.
What are the key properties of methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate?
methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate has a molecular weight of 286.72 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-chloro-N,2-dimethyl-4-nitroanilino)propanoate is sourced from PubChem (CID 115556257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).