methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate

C11H14ClN3O4 — CID 114286295

IUPACmethyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1c(Cl)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O4/c1-7(11(16)19-3)6-14(2)10-8(12)4-13-5-9(10)15(17)18/h4-5,7H,6H2,1-3H3
InChIKeyRQHIIGUOARQHTD-UHFFFAOYSA-N
MW287.70 g/mol
LogP1.89
Rot. Bonds5

About methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate

methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate (PubChem CID 114286295) has the molecular formula C11H14ClN3O4 and a molecular weight of 287.70 g/mol. Its IUPAC name is methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate
PubChem CID114286295
Molecular FormulaC11H14ClN3O4
Molecular Weight287.70 g/mol
Exact Mass287.07
IUPAC Namemethyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)c1c(Cl)cncc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClN3O4/c1-7(11(16)19-3)6-14(2)10-8(12)4-13-5-9(10)15(17)18/h4-5,7H,6H2,1-3H3
InChIKeyRQHIIGUOARQHTD-UHFFFAOYSA-N
XLogP1.89
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.70
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-(4-chloro-N-methyl-2-nitroanilino)-2-methylpropanoate
CID 62005975
methyl 3-[(6-amino-5-nitro-2-pyridinyl)-methylamino]-2-methylpropanoate
CID 79815567
methyl 2-methyl-3-[methyl-(6-nitro-3-pyridinyl)amino]propanoate
CID 62006355
methyl 2-[(3-bromo-5-nitro-4-pyridinyl)amino]-3-hydroxypropanoate
CID 103519781
methyl (2R)-2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 94604815
methyl 2-methyl-3-[methyl-(2-methyl-6-nitrophenyl)sulfonylamino]propanoate
CID 47062224
methyl 3-(2-iodo-N-methyl-4-nitroanilino)-2-methylpropanoate
CID 66092888
2-methyl-3-[methyl-(3-nitro-4-pyridinyl)amino]propanoic acid
CID 55007246
3-O-(3-chloro-5-nitro-4-pyridinyl) 1-O-(2,2-dimethylpropyl) propanedioate
CID 150707862
methyl (2R)-3-[(5-bromopyrimidin-2-yl)-methylamino]-2-methylpropanoate
CID 97019810
3-amino-4-[(3-chloro-5-nitro-4-pyridinyl)amino]butan-2-ol
CID 114286278
methyl 3-[2-(difluoromethyl)-N-methyl-4-nitroanilino]-2-methylpropanoate
CID 63735155

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate (CID 114286295) is methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)c1c(Cl)cncc1[N+](=O)[O-].
What is the InChIKey of methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate?
The InChIKey is RQHIIGUOARQHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4/c1-7(11(16)19-3)6-14(2)10-8(12)4-13-5-9(10)15(17)18/h4-5,7H,6H2,1-3H3.
What are the key properties of methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate?
methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate has a molecular weight of 287.70 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-5-nitro-4-pyridinyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 114286295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).