1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea

C13H11BrN2O3 — CID 47440425

IUPAC1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea
SMILESC=C(Br)CNC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H11BrN2O3/c1-8(14)7-15-13(18)16-10-3-4-11-9(6-10)2-5-12(17)19-11/h2-6H,1,7H2,(H2,15,16,18)
InChIKeyBCRDLYJJLRFCDS-UHFFFAOYSA-N
MW323.15 g/mol
LogP2.82
Rot. Bonds3

About 1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea

1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea (PubChem CID 47440425) has the molecular formula C13H11BrN2O3 and a molecular weight of 323.15 g/mol. Its IUPAC name is 1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea.

Molecular Properties

Compound Name1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea
PubChem CID47440425
Molecular FormulaC13H11BrN2O3
Molecular Weight323.15 g/mol
Exact Mass322.00
IUPAC Name1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea
SMILESC=C(Br)CNC(=O)Nc1ccc2oc(=O)ccc2c1
InChIInChI=1S/C13H11BrN2O3/c1-8(14)7-15-13(18)16-10-3-4-11-9(6-10)2-5-12(17)19-11/h2-6H,1,7H2,(H2,15,16,18)
InChIKeyBCRDLYJJLRFCDS-UHFFFAOYSA-N
XLogP2.82
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.15
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-hydroxyphenyl)-3-(2-oxochromen-6-yl)urea
CID 99832234
(2-oxochromen-6-yl)carbamic acid
CID 18427920
1-ethyl-3-(2-oxochromen-6-yl)thiourea
CID 44586620
2-methyl-N-(2-oxochromen-6-yl)butanamide
CID 47294321
1-(1-methoxypropan-2-yl)-3-(2-oxochromen-6-yl)urea
CID 75417545
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
CID 95242282
1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-3-(2-oxochromen-6-yl)urea
CID 95163140
N'-hydroxy-N-(2-oxochromen-6-yl)octanediamide
CID 86581290
2-amino-N-(2-oxochromen-6-yl)-3-phenylpropanamide;hydrochloride
CID 139945933
2-chloro-N-(2-oxochromen-6-yl)benzamide
CID 965741
2-(2-methoxyethoxy)-N-(2-oxochromen-6-yl)acetamide
CID 60580990
2-(2,5-dichlorophenyl)sulfanyl-N-(2-oxochromen-6-yl)acetamide
CID 3864431

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea?
The IUPAC name of 1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea (CID 47440425) is 1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea.
What is the SMILES notation for 1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea?
The canonical SMILES for 1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea is C=C(Br)CNC(=O)Nc1ccc2oc(=O)ccc2c1.
What is the InChIKey of 1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea?
The InChIKey is BCRDLYJJLRFCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O3/c1-8(14)7-15-13(18)16-10-3-4-11-9(6-10)2-5-12(17)19-11/h2-6H,1,7H2,(H2,15,16,18).
What are the key properties of 1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea?
1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea has a molecular weight of 323.15 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoprop-2-enyl)-3-(2-oxochromen-6-yl)urea is sourced from PubChem (CID 47440425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).