[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate

C15H20ClN3O6 — CID 12940766

IUPAC[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(COC(=O)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN3O6/c1-4-10(5-2)17-14-12(18(21)22)6-9(3)11(15(14)19(23)24)8-25-13(20)7-16/h6,10,17H,4-5,7-8H2,1-3H3
InChIKeyLTANTWIUKYWAMX-UHFFFAOYSA-N
MW373.79 g/mol
LogP3.69
Rot. Bonds9

About [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate

[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate (PubChem CID 12940766) has the molecular formula C15H20ClN3O6 and a molecular weight of 373.79 g/mol. Its IUPAC name is [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
PubChem CID12940766
Molecular FormulaC15H20ClN3O6
Molecular Weight373.79 g/mol
Exact Mass373.10
IUPAC Name[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(COC(=O)CCl)c1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN3O6/c1-4-10(5-2)17-14-12(18(21)22)6-9(3)11(15(14)19(23)24)8-25-13(20)7-16/h6,10,17H,4-5,7-8H2,1-3H3
InChIKeyLTANTWIUKYWAMX-UHFFFAOYSA-N
XLogP3.69
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate?
The IUPAC name of [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate (CID 12940766) is [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate.
What is the SMILES notation for [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate?
The canonical SMILES for [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate is CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(COC(=O)CCl)c1[N+](=O)[O-].
What is the InChIKey of [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate?
The InChIKey is LTANTWIUKYWAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O6/c1-4-10(5-2)17-14-12(18(21)22)6-9(3)11(15(14)19(23)24)8-25-13(20)7-16/h6,10,17H,4-5,7-8H2,1-3H3.
What are the key properties of [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate?
[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate has a molecular weight of 373.79 g/mol, XLogP of 3.69, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate is sourced from PubChem (CID 12940766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).