ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate

C16H19N3O4 — CID 10567485

IUPACethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)/C(=N/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H19N3O4/c1-4-23-16(20)12-9-10-15(18(3)11(12)2)17-13-7-5-6-8-14(13)19(21)22/h5-8H,4,9-10H2,1-3H3/b17-15+
InChIKeyRXBTZPOMJGCISP-BMRADRMJSA-N
MW317.35 g/mol
LogP3.19
Rot. Bonds4

About ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate

ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate (PubChem CID 10567485) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate
PubChem CID10567485
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Nameethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C)/C(=N/c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H19N3O4/c1-4-23-16(20)12-9-10-15(18(3)11(12)2)17-13-7-5-6-8-14(13)19(21)22/h5-8H,4,9-10H2,1-3H3/b17-15+
InChIKeyRXBTZPOMJGCISP-BMRADRMJSA-N
XLogP3.19
TPSA85.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
CID 15814157
diethyl 1-ethyl-2,6-dimethyl-4-(2-nitrophenyl)-4H-pyridine-3,5-dicarboxylate
CID 139939569
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 1-benzyl-5-methyl-2,3-dihydropyrrole-4-carboxylate
CID 15193205
ethoxycarbonyl 2-nitrobenzoate
CID 19805482
ethyl 1-[2-(2-nitrophenyl)ethyl]tetrazole-5-carboxylate
CID 79309794
ethyl 2-(2-ethoxy-2-oxoethyl)-5-[(E)-2-(2-nitrophenyl)ethenyl]-2,3-dihydrofuran-4-carboxylate
CID 139257400
ethyl 3-hydroxy-2-[(2-nitrophenyl)diazenyl]-3-phenylprop-2-enoate
CID 135527429
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850
ethyl 4-nitro-2,5-diphenylbenzoate
CID 164670587
ethyl 1,4-dimethyl-3-(2-nitroanilino)pyrrole-2-carboxylate
CID 20515465
ethyl (Z)-4-chloro-3-hydroxy-2-[(2-nitrophenyl)diazenyl]but-2-enoate
CID 135421179

Frequently Asked Questions

What is the IUPAC name of ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate (CID 10567485) is ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(C)/C(=N/c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate?
The InChIKey is RXBTZPOMJGCISP-BMRADRMJSA-N. The full InChI is InChI=1S/C16H19N3O4/c1-4-23-16(20)12-9-10-15(18(3)11(12)2)17-13-7-5-6-8-14(13)19(21)22/h5-8H,4,9-10H2,1-3H3/b17-15+.
What are the key properties of ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate?
ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate has a molecular weight of 317.35 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,6-dimethyl-2-(2-nitrophenyl)imino-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 10567485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).