methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate

C13H16N4O4 — CID 114403889

IUPACmethyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate
SMILESCCN(CC(C)C#N)c1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-4-16(8-9(2)7-14)12-11(17(19)20)6-5-10(15-12)13(18)21-3/h5-6,9H,4,8H2,1-3H3
InChIKeyBDFDKZAHKCFCDV-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.76
Rot. Bonds6

About methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate

methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate (PubChem CID 114403889) has the molecular formula C13H16N4O4 and a molecular weight of 292.30 g/mol. Its IUPAC name is methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate
PubChem CID114403889
Molecular FormulaC13H16N4O4
Molecular Weight292.30 g/mol
Exact Mass292.12
IUPAC Namemethyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate
SMILESCCN(CC(C)C#N)c1nc(C(=O)OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N4O4/c1-4-16(8-9(2)7-14)12-11(17(19)20)6-5-10(15-12)13(18)21-3/h5-6,9H,4,8H2,1-3H3
InChIKeyBDFDKZAHKCFCDV-UHFFFAOYSA-N
XLogP1.76
TPSA109.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-[(6-chloro-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 54988188
methyl 6-[butyl(2-hydroxyethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403802
methyl 5-nitro-6-[prop-2-enyl(propyl)amino]pyridine-2-carboxylate
CID 114404386
3-[(6-amino-5-nitro-2-pyridinyl)-ethylamino]-2-methylpropanenitrile
CID 79826290
methyl 4-[2-cyanopropyl(ethyl)amino]-2-methylpyrimidine-5-carboxylate
CID 114214253
methyl 6-[methyl(2,2,2-trifluoroethyl)amino]-5-nitropyridine-2-carboxylate
CID 114403711
methyl 6-[3-(dimethylamino)propyl-methylamino]-5-nitropyridine-2-carboxylate
CID 114404135
methyl 6-[1-(dimethylamino)propan-2-ylamino]-5-nitropyridine-2-carboxylate
CID 114404408
methyl 6-(3-methylbutylamino)-5-nitropyridine-2-carboxylate
CID 114403439
methyl 6-[2-(diethylamino)ethylamino]-5-nitropyridine-2-carboxylate
CID 114403410
methyl 6-(2-hydroxyethoxy)-5-nitropyridine-2-carboxylate
CID 114403191
methyl 6-(1-ethoxypropan-2-ylamino)-5-nitropyridine-2-carboxylate
CID 114403954

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate?
The IUPAC name of methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate (CID 114403889) is methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate?
The canonical SMILES for methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate is CCN(CC(C)C#N)c1nc(C(=O)OC)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate?
The InChIKey is BDFDKZAHKCFCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O4/c1-4-16(8-9(2)7-14)12-11(17(19)20)6-5-10(15-12)13(18)21-3/h5-6,9H,4,8H2,1-3H3.
What are the key properties of methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate?
methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate has a molecular weight of 292.30 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-cyanopropyl(ethyl)amino]-5-nitropyridine-2-carboxylate is sourced from PubChem (CID 114403889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).