[N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate

C17H19BrN2O4 — CID 100953043

IUPAC[N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate
SMILESCC(C)/N=C(\NC(C)C)OC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H19BrN2O4/c1-9(2)19-17(20-10(3)4)24-16(22)13-8-11-7-12(18)5-6-14(11)23-15(13)21/h5-10H,1-4H3,(H,19,20)
InChIKeyPECDIMIVABCRNI-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.47
Rot. Bonds3

About [N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate

[N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate (PubChem CID 100953043) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is [N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate
PubChem CID100953043
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name[N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate
SMILESCC(C)/N=C(\NC(C)C)OC(=O)c1cc2cc(Br)ccc2oc1=O
InChIInChI=1S/C17H19BrN2O4/c1-9(2)19-17(20-10(3)4)24-16(22)13-8-11-7-12(18)5-6-14(11)23-15(13)21/h5-10H,1-4H3,(H,19,20)
InChIKeyPECDIMIVABCRNI-UHFFFAOYSA-N
XLogP3.47
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-bromo-2-oxochromene-3-carboxylate
CID 691747
6-bromo-3-[(Z)-N-hydroxy-C-methylcarbonimidoyl]chromen-2-one
CID 5417935
6-bromo-2-oxo-N-[1-(oxolan-2-yl)ethyl]chromene-3-carboxamide
CID 6464465
6-bromo-N'-[(2R)-2-(4-bromophenoxy)propanoyl]-2-oxochromene-3-carbohydrazide
CID 1253490
6-bromo-2-oxo-N-[(2R)-4-phenylbutan-2-yl]chromene-3-carboxamide
CID 2090696
6-bromo-N-(4-bromophenyl)-2-oxochromene-3-carboxamide
CID 1111853
N-[2-(6-bromo-2-oxochromen-3-yl)-2-oxoethyl]-2,2-dichloroacetamide
CID 14039271
(2-oxo-1,2-diphenylethyl) 6-bromo-2-oxochromene-3-carboxylate
CID 2910071
(1-methylpiperidin-4-yl) 6-bromo-2-oxochromene-3-carboxylate
CID 1045850
(2,5-dichlorophenyl) 6-bromo-2-oxochromene-3-carboxylate
CID 19132910
3-methylbutyl 4-[(6-bromo-2-oxochromene-3-carbonyl)amino]benzoate
CID 19171830
6-bromo-2-oxo-N-phenylchromene-3-carboxamide
CID 747661

Frequently Asked Questions

What is the IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate?
The IUPAC name of [N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate (CID 100953043) is [N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate.
What is the SMILES notation for [N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate?
The canonical SMILES for [N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate is CC(C)/N=C(\NC(C)C)OC(=O)c1cc2cc(Br)ccc2oc1=O.
What is the InChIKey of [N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate?
The InChIKey is PECDIMIVABCRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c1-9(2)19-17(20-10(3)4)24-16(22)13-8-11-7-12(18)5-6-14(11)23-15(13)21/h5-10H,1-4H3,(H,19,20).
What are the key properties of [N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate?
[N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate has a molecular weight of 395.25 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [N,N'-di(propan-2-yl)carbamimidoyl] 6-bromo-2-oxochromene-3-carboxylate is sourced from PubChem (CID 100953043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).