4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide

C11H13ClN2O — CID 103758035

IUPAC4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide
SMILESC#CCCCCNC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C11H13ClN2O/c1-2-3-4-5-6-13-11(15)10-7-9(12)8-14-10/h1,7-8,14H,3-6H2,(H,13,15)
InChIKeySJEFROMQRLIJCC-UHFFFAOYSA-N
MW224.69 g/mol
LogP2.20
Rot. Bonds5

About 4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide

4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide (PubChem CID 103758035) has the molecular formula C11H13ClN2O and a molecular weight of 224.69 g/mol. Its IUPAC name is 4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide
PubChem CID103758035
Molecular FormulaC11H13ClN2O
Molecular Weight224.69 g/mol
Exact Mass224.07
IUPAC Name4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide
SMILESC#CCCCCNC(=O)c1cc(Cl)c[nH]1
InChIInChI=1S/C11H13ClN2O/c1-2-3-4-5-6-13-11(15)10-7-9(12)8-14-10/h1,7-8,14H,3-6H2,(H,13,15)
InChIKeySJEFROMQRLIJCC-UHFFFAOYSA-N
XLogP2.20
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.69
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(4-chloro-1H-pyrrole-2-carbonyl)amino]pentanoic acid
CID 62034657
N-but-3-ynyl-4-fluoro-1H-pyrrole-2-carboxamide
CID 130987822
5-chloro-N-hex-5-ynylpyridine-2-carboxamide
CID 103757956
N-hex-5-ynyl-1H-pyrazole-4-carboxamide
CID 103757880
3-bromo-5-chloro-N-hex-5-ynylbenzamide
CID 103827024
4-chloro-N-[2-(pyrimidin-2-ylamino)ethyl]-1H-pyrrole-2-carboxamide
CID 47036702
2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 115909965
2-chloro-N-hex-5-ynyl-5-hydroxybenzamide
CID 106209889
N-hex-5-ynyl-1H-indole-2-carboxamide
CID 103758030
2,4-dichloro-N-pent-4-ynylbenzamide
CID 103709106
4-amino-2-chloro-N-hex-5-ynylbenzamide
CID 106208110
3-amino-4,5-dichloro-N-hex-5-ynylbenzamide
CID 106208113

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide?
The IUPAC name of 4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide (CID 103758035) is 4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for 4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide is C#CCCCCNC(=O)c1cc(Cl)c[nH]1.
What is the InChIKey of 4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide?
The InChIKey is SJEFROMQRLIJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O/c1-2-3-4-5-6-13-11(15)10-7-9(12)8-14-10/h1,7-8,14H,3-6H2,(H,13,15).
What are the key properties of 4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide?
4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide has a molecular weight of 224.69 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-hex-5-ynyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 103758035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).