1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea

C13H10ClN3O2 — CID 6490413

IUPAC1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1c[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C13H10ClN3O2/c1-2-5-15-13(19)17-11-7-16-10-6-8(14)3-4-9(10)12(11)18/h1,3-4,6-7H,5H2,(H,16,18)(H2,15,17,19)
InChIKeyVTILQQOYPIBKOB-UHFFFAOYSA-N
MW275.69 g/mol
LogP1.94
Rot. Bonds2

About 1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea

1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea (PubChem CID 6490413) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.69 g/mol. Its IUPAC name is 1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea.

Molecular Properties

Compound Name1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea
PubChem CID6490413
Molecular FormulaC13H10ClN3O2
Molecular Weight275.69 g/mol
Exact Mass275.05
IUPAC Name1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea
SMILESC#CCNC(=O)Nc1c[nH]c2cc(Cl)ccc2c1=O
InChIInChI=1S/C13H10ClN3O2/c1-2-5-15-13(19)17-11-7-16-10-6-8(14)3-4-9(10)12(11)18/h1,3-4,6-7H,5H2,(H,16,18)(H2,15,17,19)
InChIKeyVTILQQOYPIBKOB-UHFFFAOYSA-N
XLogP1.94
TPSA73.99 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-[2-(dimethylamino)ethyl]urea
CID 6490417
1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-enylurea
CID 6490407
2-(7-chloro-4-oxo-1H-quinolin-3-yl)acetic acid
CID 84700341
7-chloro-4-oxo-1H-quinoline-3-carbonyl chloride
CID 54380984
7-chloro-N-[[4-(methylaminomethyl)phenyl]methyl]-4-oxo-1H-quinoline-3-carboxamide;hydrochloride
CID 18473034
1-(2,3-dichlorophenyl)-3-prop-2-ynylurea
CID 97180602
3-[[4-chloro-2-(trifluoromethyl)phenyl]carbamoylamino]-N-prop-2-ynylpropanamide
CID 49279774
2-(6-chloro-1H-indol-3-yl)-N-(4-chloro-2-methylphenyl)acetamide
CID 113209805
2-(6-chloro-1H-indol-3-yl)-N-[(2-methoxyphenyl)methyl]acetamide
CID 113209736
7-chloro-4-oxo-N-(pyridin-4-ylmethyl)-1H-quinoline-3-carboxamide
CID 39042088
4-fluoro-3-(prop-2-ynylcarbamoylamino)benzoic acid
CID 61192584
propan-2-yl 7-chloro-4-oxo-1H-quinoline-3-carboxylate
CID 76851313

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea?
The IUPAC name of 1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea (CID 6490413) is 1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea.
What is the SMILES notation for 1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea?
The canonical SMILES for 1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea is C#CCNC(=O)Nc1c[nH]c2cc(Cl)ccc2c1=O.
What is the InChIKey of 1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea?
The InChIKey is VTILQQOYPIBKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-2-5-15-13(19)17-11-7-16-10-6-8(14)3-4-9(10)12(11)18/h1,3-4,6-7H,5H2,(H,16,18)(H2,15,17,19).
What are the key properties of 1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea?
1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea has a molecular weight of 275.69 g/mol, XLogP of 1.94, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-4-oxo-1H-quinolin-3-yl)-3-prop-2-ynylurea is sourced from PubChem (CID 6490413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).