methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate

C11H13ClN2O4 — CID 13450227

IUPACmethyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N(C)CCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O4/c1-13(6-5-12)9-4-3-8(11(15)18-2)7-10(9)14(16)17/h3-4,7H,5-6H2,1-2H3
InChIKeyBNUSTNQHTLDBPF-UHFFFAOYSA-N
MW272.69 g/mol
LogP2.06
Rot. Bonds5

About methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate

methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate (PubChem CID 13450227) has the molecular formula C11H13ClN2O4 and a molecular weight of 272.69 g/mol. Its IUPAC name is methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
PubChem CID13450227
Molecular FormulaC11H13ClN2O4
Molecular Weight272.69 g/mol
Exact Mass272.06
IUPAC Namemethyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1ccc(N(C)CCCl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13ClN2O4/c1-13(6-5-12)9-4-3-8(11(15)18-2)7-10(9)14(16)17/h3-4,7H,5-6H2,1-2H3
InChIKeyBNUSTNQHTLDBPF-UHFFFAOYSA-N
XLogP2.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanone
CID 61038514
methyl 3-[N-methyl-4-(methylcarbamoyl)-2-nitroanilino]propanoate
CID 82993096
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
methyl 2-[4-(ethylcarbamoyl)-N-methyl-2-nitroanilino]acetate
CID 82993365
methyl 4-fluoro-3-nitrobenzoate
CID 5219721
methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide
CID 83000253
methyl 3-[benzyl(methyl)amino]-4-nitrobenzoate
CID 133462537
4-[2-aminoethyl(methyl)amino]-N-ethyl-3-nitrobenzamide
CID 82991985
methyl 2-[[4-[butyl(methyl)amino]-3-nitrobenzoyl]amino]propanoate
CID 86921612
1-[4-[2-(4-chlorophenoxy)ethyl-methylamino]-3-nitrophenyl]ethanone
CID 9183786

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate?
The IUPAC name of methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate (CID 13450227) is methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate is COC(=O)c1ccc(N(C)CCCl)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate?
The InChIKey is BNUSTNQHTLDBPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O4/c1-13(6-5-12)9-4-3-8(11(15)18-2)7-10(9)14(16)17/h3-4,7H,5-6H2,1-2H3.
What are the key properties of methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate?
methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate has a molecular weight of 272.69 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-chloroethyl(methyl)amino]-3-nitrobenzoate is sourced from PubChem (CID 13450227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).