methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate

C12H13Cl2N3O6 — CID 10832694

IUPACmethyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(N(CCCl)CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13Cl2N3O6/c1-23-12(18)10-8(16(19)20)2-3-9(11(10)17(21)22)15(6-4-13)7-5-14/h2-3H,4-7H2,1H3
InChIKeyJOBWRTZSIITQEJ-UHFFFAOYSA-N
MW366.16 g/mol
LogP2.57
Rot. Bonds8

About methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate

methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate (PubChem CID 10832694) has the molecular formula C12H13Cl2N3O6 and a molecular weight of 366.16 g/mol. Its IUPAC name is methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate.

Molecular Properties

Compound Namemethyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate
PubChem CID10832694
Molecular FormulaC12H13Cl2N3O6
Molecular Weight366.16 g/mol
Exact Mass365.02
IUPAC Namemethyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate
SMILESCOC(=O)c1c([N+](=O)[O-])ccc(N(CCCl)CCCl)c1[N+](=O)[O-]
InChIInChI=1S/C12H13Cl2N3O6/c1-23-12(18)10-8(16(19)20)2-3-9(11(10)17(21)22)15(6-4-13)7-5-14/h2-3H,4-7H2,1H3
InChIKeyJOBWRTZSIITQEJ-UHFFFAOYSA-N
XLogP2.57
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.16
LogP ≤ 52.57
H-Bond Donors ≤ 50
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 methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate?
The IUPAC name of methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate (CID 10832694) is methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate.
What is the SMILES notation for methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate?
The canonical SMILES for methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate is COC(=O)c1c([N+](=O)[O-])ccc(N(CCCl)CCCl)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate?
The InChIKey is JOBWRTZSIITQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N3O6/c1-23-12(18)10-8(16(19)20)2-3-9(11(10)17(21)22)15(6-4-13)7-5-14/h2-3H,4-7H2,1H3.
What are the key properties of methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate?
methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate has a molecular weight of 366.16 g/mol, XLogP of 2.57, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[bis(2-chloroethyl)amino]-2,6-dinitrobenzoate is sourced from PubChem (CID 10832694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).