2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide

C12H14ClN3O4 — CID 102737716

IUPAC2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
SMILESCN(CC1CC(O)C1)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-15(6-7-2-8(17)3-7)12(18)9-4-11(13)14-5-10(9)16(19)20/h4-5,7-8,17H,2-3,6H2,1H3
InChIKeyJZWXSCQXLOVVDX-UHFFFAOYSA-N
MW299.71 g/mol
LogP1.49
Rot. Bonds4

About 2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide

2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide (PubChem CID 102737716) has the molecular formula C12H14ClN3O4 and a molecular weight of 299.71 g/mol. Its IUPAC name is 2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
PubChem CID102737716
Molecular FormulaC12H14ClN3O4
Molecular Weight299.71 g/mol
Exact Mass299.07
IUPAC Name2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide
SMILESCN(CC1CC(O)C1)C(=O)c1cc(Cl)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H14ClN3O4/c1-15(6-7-2-8(17)3-7)12(18)9-4-11(13)14-5-10(9)16(19)20/h4-5,7-8,17H,2-3,6H2,1H3
InChIKeyJZWXSCQXLOVVDX-UHFFFAOYSA-N
XLogP1.49
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 51.49
H-Bond Donors ≤ 51
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-5-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 103771796
3-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-nitrobenzamide
CID 115541164
4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
CID 99637269
2-chloro-N-methyl-N-(2-methylbutan-2-yl)-5-nitropyridine-4-carboxamide
CID 103733883
2-chloro-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-5-nitropyridine-4-carboxamide
CID 103733520
2-chloro-N-(1-cyanoethyl)-N-methyl-5-nitropyridine-4-carboxamide
CID 114089805
N-[(3-hydroxycyclobutyl)methyl]-N-methyl-2-(methylamino)-3-nitrobenzamide
CID 115936858
2-chloro-N,N-bis(2-cyanoethyl)-5-nitropyridine-4-carboxamide
CID 103733187
2-chloro-N-(cyanomethyl)-5-nitro-N-propan-2-ylpyridine-4-carboxamide
CID 103758649
2-chloro-5-nitro-N,N-bis(prop-2-enyl)pyridine-4-carboxamide
CID 103730747
2-chloro-N-ethyl-N-(3-hydroxypropyl)-5-nitropyridine-4-carboxamide
CID 103855583

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide (CID 102737716) is 2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide is CN(CC1CC(O)C1)C(=O)c1cc(Cl)ncc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide?
The InChIKey is JZWXSCQXLOVVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O4/c1-15(6-7-2-8(17)3-7)12(18)9-4-11(13)14-5-10(9)16(19)20/h4-5,7-8,17H,2-3,6H2,1H3.
What are the key properties of 2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide?
2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide has a molecular weight of 299.71 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-5-nitropyridine-4-carboxamide is sourced from PubChem (CID 102737716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).