methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate

C12H15ClN2O4 — CID 62083904

IUPACmethyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
SMILESCOC(=O)C(Nc1c(Cl)cccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H15ClN2O4/c1-7(2)10(12(16)19-3)14-11-8(13)5-4-6-9(11)15(17)18/h4-7,10,14H,1-3H3
InChIKeyZCIMEMKPWRFJGU-UHFFFAOYSA-N
MW286.72 g/mol
LogP2.86
Rot. Bonds5

About methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate

methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate (PubChem CID 62083904) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
PubChem CID62083904
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Namemethyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate
SMILESCOC(=O)C(Nc1c(Cl)cccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C12H15ClN2O4/c1-7(2)10(12(16)19-3)14-11-8(13)5-4-6-9(11)15(17)18/h4-7,10,14H,1-3H3
InChIKeyZCIMEMKPWRFJGU-UHFFFAOYSA-N
XLogP2.86
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 52.86
H-Bond Donors ≤ 51
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 (2S)-3-methyl-2-(2-nitroanilino)butanoate
CID 102338756
methyl 2-(2-chloro-6-nitrophenoxy)propanoate
CID 107716272
2-(2-chloro-6-nitroanilino)-N-propylpropanamide
CID 62085502
methyl 2-(2-amino-3-chloroanilino)-3-methylbutanoate
CID 104834363
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
methyl 2-chloro-3-(2-chloro-6-nitrophenyl)propanoate
CID 21327869
methyl 2-[(1-methoxy-1-oxopropan-2-yl)amino]-3-nitrobenzoate
CID 119031144
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline
CID 63541187
(2S)-2-(2,6-dichloroanilino)-3-methylbutanoic acid
CID 54414123
methyl (2S,3R)-3-hydroxy-2-(2-nitroanilino)butanoate
CID 46848691
2-chloro-6-nitro-N-pent-1-yn-3-ylaniline
CID 106231232

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate?
The IUPAC name of methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate (CID 62083904) is methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate?
The canonical SMILES for methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate is COC(=O)C(Nc1c(Cl)cccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate?
The InChIKey is ZCIMEMKPWRFJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-7(2)10(12(16)19-3)14-11-8(13)5-4-6-9(11)15(17)18/h4-7,10,14H,1-3H3.
What are the key properties of methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate?
methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate has a molecular weight of 286.72 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-6-nitroanilino)-3-methylbutanoate is sourced from PubChem (CID 62083904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).