[(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate

C13H16Cl2N2O4 — CID 87427825

IUPAC[(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ONCc1c([N+](=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N2O4/c1-4-13(2,3)12(18)21-16-7-8-10(17(19)20)6-5-9(14)11(8)15/h5-6,16H,4,7H2,1-3H3
InChIKeyWIBIYVADXKHLSY-UHFFFAOYSA-N
MW335.19 g/mol
LogP3.89
Rot. Bonds6

About [(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate

[(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate (PubChem CID 87427825) has the molecular formula C13H16Cl2N2O4 and a molecular weight of 335.19 g/mol. Its IUPAC name is [(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate
PubChem CID87427825
Molecular FormulaC13H16Cl2N2O4
Molecular Weight335.19 g/mol
Exact Mass334.05
IUPAC Name[(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)ONCc1c([N+](=O)[O-])ccc(Cl)c1Cl
InChIInChI=1S/C13H16Cl2N2O4/c1-4-13(2,3)12(18)21-16-7-8-10(17(19)20)6-5-9(14)11(8)15/h5-6,16H,4,7H2,1-3H3
InChIKeyWIBIYVADXKHLSY-UHFFFAOYSA-N
XLogP3.89
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.19
LogP ≤ 53.89
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 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate
CID 58488974
ethyl 2-[(2,3-dichloro-6-nitrophenyl)methylamino]acetate;hydrochloride
CID 25008811
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
(2,3-dichloro-6-nitrophenyl)methanol
CID 11160370
3-(3-chloro-2-methyl-6-nitrophenyl)-2-oxopropanoic acid
CID 21396339
3-(3-chloro-2-methoxy-6-nitrophenyl)-2-oxopropanoic acid
CID 21396322
2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate
CID 170685923
ethyl 2,6-dichloro-3-nitrobenzoate
CID 43448985
(2,6-dichloro-3-nitrophenyl) propanoate
CID 70528775
[(4-nitrophenyl)methylamino] 2,2-dimethylpropanoate
CID 174870471
1-(3-chloro-2-methyl-6-nitrophenyl)butan-2-one
CID 18946990
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437

Frequently Asked Questions

What is the IUPAC name of [(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate?
The IUPAC name of [(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate (CID 87427825) is [(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate.
What is the SMILES notation for [(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate?
The canonical SMILES for [(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)ONCc1c([N+](=O)[O-])ccc(Cl)c1Cl.
What is the InChIKey of [(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate?
The InChIKey is WIBIYVADXKHLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4/c1-4-13(2,3)12(18)21-16-7-8-10(17(19)20)6-5-9(14)11(8)15/h5-6,16H,4,7H2,1-3H3.
What are the key properties of [(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate?
[(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate has a molecular weight of 335.19 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,3-dichloro-6-nitrophenyl)methylamino] 2,2-dimethylbutanoate is sourced from PubChem (CID 87427825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).