4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide

C12H17ClN2O3 — CID 79038769

IUPAC4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H17ClN2O3/c1-15-7-9(13)6-10(15)11(16)14-8-12(17)2-4-18-5-3-12/h6-7,17H,2-5,8H2,1H3,(H,14,16)
InChIKeyFKKYZQGHSZGLDR-UHFFFAOYSA-N
MW272.73 g/mol
LogP0.95
Rot. Bonds3

About 4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide

4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide (PubChem CID 79038769) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide
PubChem CID79038769
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide
SMILESCn1cc(Cl)cc1C(=O)NCC1(O)CCOCC1
InChIInChI=1S/C12H17ClN2O3/c1-15-7-9(13)6-10(15)11(16)14-8-12(17)2-4-18-5-3-12/h6-7,17H,2-5,8H2,1H3,(H,14,16)
InChIKeyFKKYZQGHSZGLDR-UHFFFAOYSA-N
XLogP0.95
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-1-methylpyrrole-2-carboxamide
CID 113294464
1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115443348
2-[1-[[(4-chloro-1-methylpyrrole-2-carbonyl)amino]methyl]cyclobutyl]acetic acid
CID 81163722
4-bromo-N-[(4-hydroxyoxan-4-yl)methyl]-1-propylpyrrole-2-carboxamide
CID 81130387
4-amino-1-ethyl-N-[(4-hydroxyoxan-4-yl)methyl]pyrrole-2-carboxamide
CID 81134641
2,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 71989539
4-amino-N-[(1-hydroxycyclopentyl)methyl]-1-methylpyrrole-2-carboxamide
CID 65104236
4-amino-N-[(1-hydroxy-4,4-dimethylcyclohexyl)methyl]-1-methylpyrrole-2-carboxamide
CID 65117737
2,4-dichloro-5-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 79039031
N-[(4-hydroxyoxan-4-yl)methyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 79038757
4-amino-3,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]benzamide
CID 82833099
2,5-dichloro-N-[(4-hydroxyoxan-4-yl)methyl]thiophene-3-carboxamide
CID 103712060

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide (CID 79038769) is 4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide is Cn1cc(Cl)cc1C(=O)NCC1(O)CCOCC1.
What is the InChIKey of 4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide?
The InChIKey is FKKYZQGHSZGLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-15-7-9(13)6-10(15)11(16)14-8-12(17)2-4-18-5-3-12/h6-7,17H,2-5,8H2,1H3,(H,14,16).
What are the key properties of 4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide?
4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide has a molecular weight of 272.73 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4-hydroxyoxan-4-yl)methyl]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 79038769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).