2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide

C12H16ClN3O4 — CID 103771796

IUPAC2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
SMILESCC(C)OCCN(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O4/c1-8(2)20-5-4-15(3)12(17)9-6-11(13)14-7-10(9)16(18)19/h6-8H,4-5H2,1-3H3
InChIKeyMZPHUJPSPQPZQT-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.14
Rot. Bonds6

About 2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide

2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide (PubChem CID 103771796) has the molecular formula C12H16ClN3O4 and a molecular weight of 301.73 g/mol. Its IUPAC name is 2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
PubChem CID103771796
Molecular FormulaC12H16ClN3O4
Molecular Weight301.73 g/mol
Exact Mass301.08
IUPAC Name2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
SMILESCC(C)OCCN(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H16ClN3O4/c1-8(2)20-5-4-15(3)12(17)9-6-11(13)14-7-10(9)16(18)19/h6-8H,4-5H2,1-3H3
InChIKeyMZPHUJPSPQPZQT-UHFFFAOYSA-N
XLogP2.14
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-chloro-N-methyl-N-(2-methylsulfanylethyl)-5-nitropyridine-4-carboxamide
CID 103747642
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
CID 103733883
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
CID 102737716
2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide
CID 114089805
5-bromo-2-chloro-N-methyl-N-(2-propan-2-yloxyethyl)pyridine-3-carboxamide
CID 80709337
2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide
CID 103758649
2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733520
2-chloro-N-(2-ethoxypropyl)-5-nitropyridine-4-carboxamide
CID 113251137
2-chloro-N-[(2S)-2-hydroxypropyl]-5-nitropyridine-4-carboxamide
CID 103885996
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-nitropyridine-4-carboxamide
CID 103855583
2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide
CID 103733187
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 103730747

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide (CID 103771796) is 2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide is CC(C)OCCN(C)C(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide?
The InChIKey is MZPHUJPSPQPZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4/c1-8(2)20-5-4-15(3)12(17)9-6-11(13)14-7-10(9)16(18)19/h6-8H,4-5H2,1-3H3.
What are the key properties of 2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide?
2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide has a molecular weight of 301.73 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide is sourced from PubChem (CID 103771796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).