methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate

C15H13Cl2N3O4 — CID 133369214

IUPACmethyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NCCc2ccc(Cl)nc2)cc1Cl
InChIInChI=1S/C15H13Cl2N3O4/c1-24-15(21)10-6-13(20(22)23)12(7-11(10)16)18-5-4-9-2-3-14(17)19-8-9/h2-3,6-8,18H,4-5H2,1H3
InChIKeyVFFVJIRNYPEMNA-UHFFFAOYSA-N
MW370.19 g/mol
LogP3.74
Rot. Bonds6

About methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate

methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate (PubChem CID 133369214) has the molecular formula C15H13Cl2N3O4 and a molecular weight of 370.19 g/mol. Its IUPAC name is methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate
PubChem CID133369214
Molecular FormulaC15H13Cl2N3O4
Molecular Weight370.19 g/mol
Exact Mass369.03
IUPAC Namemethyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(NCCc2ccc(Cl)nc2)cc1Cl
InChIInChI=1S/C15H13Cl2N3O4/c1-24-15(21)10-6-13(20(22)23)12(7-11(10)16)18-5-4-9-2-3-14(17)19-8-9/h2-3,6-8,18H,4-5H2,1H3
InChIKeyVFFVJIRNYPEMNA-UHFFFAOYSA-N
XLogP3.74
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

methyl 2-chloro-4-[[4-(difluoromethyl)phenyl]methylamino]-5-nitrobenzoate
CID 133474629
methyl 2-chloro-5-nitro-4-[(1-phenyltriazol-4-yl)methylamino]benzoate
CID 133368912
methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
CID 126455332
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 16959570
methyl 2-fluoro-4-nitro-5-(propylamino)benzoate
CID 104699511
methyl 2-hydroxy-4-(2-methoxyethylamino)-5-nitrobenzoate
CID 67503490
2-N-[2-(6-chloro-3-pyridinyl)ethyl]-1-nitroprop-1-ene-1,2-diamine
CID 173269844
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 115469569
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
methyl 5-(bromomethyl)-2-chloro-4-nitrobenzoate
CID 171014313
methyl 5-(2-bromoethoxy)-2-chloro-4-nitrobenzoate
CID 166886280
N-[4-[2-(4-chloro-2-nitroanilino)ethyl]phenyl]acetamide
CID 133287924

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate?
The IUPAC name of methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate (CID 133369214) is methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])c(NCCc2ccc(Cl)nc2)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate?
The InChIKey is VFFVJIRNYPEMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3O4/c1-24-15(21)10-6-13(20(22)23)12(7-11(10)16)18-5-4-9-2-3-14(17)19-8-9/h2-3,6-8,18H,4-5H2,1H3.
What are the key properties of methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate?
methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate has a molecular weight of 370.19 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[2-(6-chloro-3-pyridinyl)ethylamino]-5-nitrobenzoate is sourced from PubChem (CID 133369214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).