[6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid

C11H13ClN2O3 — CID 118064164

IUPAC[6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid
SMILESCC1(c2cc(Cl)ncc2NC(=O)O)CCCO1
InChIInChI=1S/C11H13ClN2O3/c1-11(3-2-4-17-11)7-5-9(12)13-6-8(7)14-10(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyQHQAATJLIVRGNM-UHFFFAOYSA-N
MW256.69 g/mol
LogP2.85
Rot. Bonds2

About [6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid

[6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid (PubChem CID 118064164) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is [6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid
PubChem CID118064164
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name[6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid
SMILESCC1(c2cc(Cl)ncc2NC(=O)O)CCCO1
InChIInChI=1S/C11H13ClN2O3/c1-11(3-2-4-17-11)7-5-9(12)13-6-8(7)14-10(15)16/h5-6,14H,2-4H2,1H3,(H,15,16)
InChIKeyQHQAATJLIVRGNM-UHFFFAOYSA-N
XLogP2.85
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-[(2R,4S)-2-ethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-amine
CID 118065282
6-chloro-4-[(2R,4R)-2-ethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-amine
CID 118065568
6-Chloro-4-[2-ethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-amine
CID 124007106
Benzyl (6-chloro-5-fluoropyridin-3-yl)carbamate
CID 126455340
6-chloro-4-[(2R)-2-ethyl-4-(trifluoromethyl)-1,3-dioxolan-2-yl]pyridin-3-amine
CID 131970356
(1-methylcyclopropyl) N-[6-fluoro-4-(oxolan-2-yl)-3-pyridinyl]carbamate
CID 162687254
tert-butyl N-[6-fluoro-4-[(2S)-oxolan-2-yl]-3-pyridinyl]carbamate
CID 162687438
tert-butyl N-[6-fluoro-4-(oxolan-2-yl)-3-pyridinyl]carbamate
CID 162687445
[6-Fluoro-4-(oxolan-2-yl)-3-pyridinyl]carbamic acid
CID 169719565
[6-fluoro-4-[(2S)-oxolan-2-yl]-3-pyridinyl]carbamic acid
CID 169722576
tert-butyl N-[6-fluoro-4-[(2R)-oxolan-2-yl]-3-pyridinyl]carbamate
CID 175883621
benzyl N-(5-chloro-6-fluoropyridin-3-yl)carbamate
CID 165917586

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid?
The IUPAC name of [6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid (CID 118064164) is [6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid.
What is the SMILES notation for [6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid?
The canonical SMILES for [6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid is CC1(c2cc(Cl)ncc2NC(=O)O)CCCO1.
What is the InChIKey of [6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid?
The InChIKey is QHQAATJLIVRGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-11(3-2-4-17-11)7-5-9(12)13-6-8(7)14-10(15)16/h5-6,14H,2-4H2,1H3,(H,15,16).
What are the key properties of [6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid?
[6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid has a molecular weight of 256.69 g/mol, XLogP of 2.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(2-methyloxolan-2-yl)-3-pyridinyl]carbamic acid is sourced from PubChem (CID 118064164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).