methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate

C11H13N3O4 — CID 86602115

IUPACmethyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1cc(/C=C/N(C)C)c([N+](=O)[O-])cn1
InChIInChI=1S/C11H13N3O4/c1-13(2)5-4-8-6-9(11(15)18-3)12-7-10(8)14(16)17/h4-7H,1-3H3/b5-4+
InChIKeyHKNIXPBXOOVTMK-SNAWJCMRSA-N
MW251.24 g/mol
LogP1.31
Rot. Bonds4

About methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate

methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate (PubChem CID 86602115) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate
PubChem CID86602115
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Namemethyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate
SMILESCOC(=O)c1cc(/C=C/N(C)C)c([N+](=O)[O-])cn1
InChIInChI=1S/C11H13N3O4/c1-13(2)5-4-8-6-9(11(15)18-3)12-7-10(8)14(16)17/h4-7H,1-3H3/b5-4+
InChIKeyHKNIXPBXOOVTMK-SNAWJCMRSA-N
XLogP1.31
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.31
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

tert-butyl N-[4-[(E)-2-(dimethylamino)ethenyl]-5-nitro-2-pyridinyl]carbamate
CID 142529079
methyl 4-chloro-5-nitropyridine-2-carboxylate
CID 130849623
methyl 5-nitro-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133097202
(E)-N,N-dimethyl-2-(5-nitro-2-phenoxy-4-pyridinyl)ethenamine
CID 87240394
2-(4-iodo-5-methoxy-2-nitrophenyl)-N,N-dimethylethenamine
CID 72526990
(E)-2-(4-iodo-5-methoxy-2-nitrophenyl)-N,N-dimethylethenamine
CID 59140662
methyl 3-[(Z)-2-bromoethenyl]-4-nitrobenzoate
CID 143223645
(E)-N,N-dimethyl-2-(2-nitrophenyl)ethenamine;ethane;hydrazine
CID 91001187
(E)-2-(2,5-dichloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 10563333
2-(5-iodo-2-nitro-3-pyridinyl)-N,N-dimethylethenamine
CID 141392738
methyl 3-(2-cyanoethenyl)-4-nitrobenzoate
CID 75108336
2-bromo-5-methyl-4-nitro-1-oxidopyridin-1-ium;methyl 4-amino-5-methylpyridine-2-carboxylate
CID 159377572

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate (CID 86602115) is methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate is COC(=O)c1cc(/C=C/N(C)C)c([N+](=O)[O-])cn1.
What is the InChIKey of methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate?
The InChIKey is HKNIXPBXOOVTMK-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13N3O4/c1-13(2)5-4-8-6-9(11(15)18-3)12-7-10(8)14(16)17/h4-7H,1-3H3/b5-4+.
What are the key properties of methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate?
methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate has a molecular weight of 251.24 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-(dimethylamino)ethenyl]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 86602115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).