N-but-2-ynyl-4-chloroquinoline-2-carboxamide

C14H11ClN2O — CID 113464582

IUPACN-but-2-ynyl-4-chloroquinoline-2-carboxamide
SMILESCC#CCNC(=O)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C14H11ClN2O/c1-2-3-8-16-14(18)13-9-11(15)10-6-4-5-7-12(10)17-13/h4-7,9H,8H2,1H3,(H,16,18)
InChIKeyTWOFORLDSGZTKY-UHFFFAOYSA-N
MW258.71 g/mol
LogP2.64
Rot. Bonds2

About N-but-2-ynyl-4-chloroquinoline-2-carboxamide

N-but-2-ynyl-4-chloroquinoline-2-carboxamide (PubChem CID 113464582) has the molecular formula C14H11ClN2O and a molecular weight of 258.71 g/mol. Its IUPAC name is N-but-2-ynyl-4-chloroquinoline-2-carboxamide.

Molecular Properties

Compound NameN-but-2-ynyl-4-chloroquinoline-2-carboxamide
PubChem CID113464582
Molecular FormulaC14H11ClN2O
Molecular Weight258.71 g/mol
Exact Mass258.06
IUPAC NameN-but-2-ynyl-4-chloroquinoline-2-carboxamide
SMILESCC#CCNC(=O)c1cc(Cl)c2ccccc2n1
InChIInChI=1S/C14H11ClN2O/c1-2-3-8-16-14(18)13-9-11(15)10-6-4-5-7-12(10)17-13/h4-7,9H,8H2,1H3,(H,16,18)
InChIKeyTWOFORLDSGZTKY-UHFFFAOYSA-N
XLogP2.64
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetamidoethyl)-4-chloroquinoline-2-carboxamide
CID 63375771
4-chloro-N-[2-oxo-2-(propan-2-ylamino)ethyl]quinoline-2-carboxamide
CID 63375816
4-chloro-N-[2-(dimethylamino)propyl]quinoline-2-carboxamide
CID 63376386
N-(2-bromoprop-2-enyl)-4-chloroquinoline-2-carboxamide
CID 113465028
3-[(4-chloroquinoline-2-carbonyl)amino]-2-hydroxypropanoic acid
CID 66166666
4-chloro-N-(3-ethylpentan-3-yl)quinoline-2-carboxamide
CID 65038366
1-[[(4-chloroquinoline-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449917
4-chloro-N-(cyclopentylmethyl)quinoline-2-carboxamide
CID 63376122
4-chloro-N-(2-sulfamoylethyl)quinoline-2-carboxamide
CID 63375727
1-(4-chloroquinolin-2-yl)ethanone
CID 14792596
2-[(4-chloroquinoline-2-carbonyl)amino]oxyacetic acid
CID 63914484
2-[(4-chloroquinoline-2-carbonyl)amino]-4-hydroxybutanoic acid
CID 63376246

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-4-chloroquinoline-2-carboxamide?
The IUPAC name of N-but-2-ynyl-4-chloroquinoline-2-carboxamide (CID 113464582) is N-but-2-ynyl-4-chloroquinoline-2-carboxamide.
What is the SMILES notation for N-but-2-ynyl-4-chloroquinoline-2-carboxamide?
The canonical SMILES for N-but-2-ynyl-4-chloroquinoline-2-carboxamide is CC#CCNC(=O)c1cc(Cl)c2ccccc2n1.
What is the InChIKey of N-but-2-ynyl-4-chloroquinoline-2-carboxamide?
The InChIKey is TWOFORLDSGZTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O/c1-2-3-8-16-14(18)13-9-11(15)10-6-4-5-7-12(10)17-13/h4-7,9H,8H2,1H3,(H,16,18).
What are the key properties of N-but-2-ynyl-4-chloroquinoline-2-carboxamide?
N-but-2-ynyl-4-chloroquinoline-2-carboxamide has a molecular weight of 258.71 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-4-chloroquinoline-2-carboxamide is sourced from PubChem (CID 113464582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).