2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide

C11H12ClN3O4 — CID 113247244

IUPAC2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide
SMILESO=C(NCC1(O)CCC1)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O4/c12-9-8(15(18)19)7(2-5-13-9)10(16)14-6-11(17)3-1-4-11/h2,5,17H,1,3-4,6H2,(H,14,16)
InChIKeyRBELLDAPTUZIPI-UHFFFAOYSA-N
MW285.69 g/mol
LogP1.29
Rot. Bonds4

About 2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide

2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide (PubChem CID 113247244) has the molecular formula C11H12ClN3O4 and a molecular weight of 285.69 g/mol. Its IUPAC name is 2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide
PubChem CID113247244
Molecular FormulaC11H12ClN3O4
Molecular Weight285.69 g/mol
Exact Mass285.05
IUPAC Name2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide
SMILESO=C(NCC1(O)CCC1)c1ccnc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C11H12ClN3O4/c12-9-8(15(18)19)7(2-5-13-9)10(16)14-6-11(17)3-1-4-11/h2,5,17H,1,3-4,6H2,(H,14,16)
InChIKeyRBELLDAPTUZIPI-UHFFFAOYSA-N
XLogP1.29
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.69
LogP ≤ 51.29
H-Bond Donors ≤ 52
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-[(1-methylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 113248375
2-chloro-N-[(1-methylsulfanylcyclopropyl)methyl]-3-nitropyridine-4-carboxamide
CID 107299490
2-chloro-N-[(4-hydroxyphenyl)methyl]-3-nitropyridine-4-carboxamide
CID 115735377
2-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridine-4-carboxamide
CID 103528773
2-chloro-3-nitro-N-(2-propan-2-yloxyethyl)pyridine-4-carboxamide
CID 113429004
2-chloro-N-(2-methylsulfinylpropyl)-3-nitropyridine-4-carboxamide
CID 113336666
2-chloro-3-nitro-N-(2-pyridin-2-ylethyl)pyridine-4-carboxamide
CID 64868063
2-chloro-N-(5-methylhexyl)-3-nitropyridine-4-carboxamide
CID 79209646
2-chloro-N-(4-methylsulfanylbutyl)-3-nitropyridine-4-carboxamide
CID 113247231
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-2-nitrobenzamide
CID 64868492
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-3-nitropyridine-4-carboxamide
CID 115668438
2-chloro-N-[3-(cyclopropylmethoxy)propyl]-3-nitropyridine-4-carboxamide
CID 64865933

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide?
The IUPAC name of 2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide (CID 113247244) is 2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide?
The canonical SMILES for 2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide is O=C(NCC1(O)CCC1)c1ccnc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide?
The InChIKey is RBELLDAPTUZIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4/c12-9-8(15(18)19)7(2-5-13-9)10(16)14-6-11(17)3-1-4-11/h2,5,17H,1,3-4,6H2,(H,14,16).
What are the key properties of 2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide?
2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide has a molecular weight of 285.69 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1-hydroxycyclobutyl)methyl]-3-nitropyridine-4-carboxamide is sourced from PubChem (CID 113247244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).