[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid

C15H18BrNO5 — CID 67173865

IUPAC[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid
SMILESO=C(O)NC1(CO)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C15H18BrNO5/c16-10-2-3-12-11(6-10)15(8-18,17-13(19)20)7-14(22-12)4-1-5-21-9-14/h2-3,6,17-18H,1,4-5,7-9H2,(H,19,20)
InChIKeyZUPVSMBFOFXOQJ-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.24
Rot. Bonds2

About [6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid

[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid (PubChem CID 67173865) has the molecular formula C15H18BrNO5 and a molecular weight of 372.22 g/mol. Its IUPAC name is [6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid.

Molecular Properties

Compound Name[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid
PubChem CID67173865
Molecular FormulaC15H18BrNO5
Molecular Weight372.22 g/mol
Exact Mass371.04
IUPAC Name[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid
SMILESO=C(O)NC1(CO)CC2(CCCOC2)Oc2ccc(Br)cc21
InChIInChI=1S/C15H18BrNO5/c16-10-2-3-12-11(6-10)15(8-18,17-13(19)20)7-14(22-12)4-1-5-21-9-14/h2-3,6,17-18H,1,4-5,7-9H2,(H,19,20)
InChIKeyZUPVSMBFOFXOQJ-UHFFFAOYSA-N
XLogP2.24
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,4R)-4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-yl]-2,2-difluoroethanol
CID 71059522
2-((2R,4R)-4-amino-6-bromo-2',4',5',6'-tetrahydrospiro[chroman-2,3'-pyran]-4-yl)-2,2-difluoroethanol
CID 71059530
2-(4-amino-6-bromospiro[3H-chromene-2,3'-oxane]-4-yl)-2,2-difluoroethanol
CID 77998532
6-bromo-4-(ethoxymethyl)spiro[3H-chromene-2,3'-oxane]-4-amine
CID 58424241
4-Amino-6-bromo-2',4',5',6'-tetrahydrospiro[chroman-2,3'-pyran]-4-carboxylic acid
CID 58424737
tert-butyl N-[8-bromo-3-(1-hydroxyethyl)-2,4-dihydrochromen-3-yl]carbamate
CID 58466604
(S)-2'-bromo-7'-iodospiro[oxazolidine-4,9'-xanthen]-2-one
CID 67383335
Methyl 6-bromo-4-(tert-butoxycarbonylamino)-2',4',5',6'-tetrahydrospiro[chroman-2,3'-pyran]-4-carboxylate
CID 67385331
Tert-butyl 6-bromo-4-(hydroxymethyl)-2',4',5',6'-tetrahydrospiro[chroman-2,3'-pyran]-4-ylcarbamate
CID 67385689
6-bromo-4-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[3H-chromene-2,3'-oxane]-4-carboxylic acid
CID 67385827
2'-Bromo-7'-iodospiro[1,3-oxazolidine-4,9'-xanthene]-2-one
CID 77276401
6-Bromo-4-(tert-butoxycarbonylamino)-2',4',5',6'-tetrahydrospiro[chroman-2,3'-pyran]-4-carboxylate
CID 86657455

Frequently Asked Questions

What is the IUPAC name of [6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid?
The IUPAC name of [6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid (CID 67173865) is [6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid.
What is the SMILES notation for [6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid?
The canonical SMILES for [6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid is O=C(O)NC1(CO)CC2(CCCOC2)Oc2ccc(Br)cc21.
What is the InChIKey of [6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid?
The InChIKey is ZUPVSMBFOFXOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO5/c16-10-2-3-12-11(6-10)15(8-18,17-13(19)20)7-14(22-12)4-1-5-21-9-14/h2-3,6,17-18H,1,4-5,7-9H2,(H,19,20).
What are the key properties of [6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid?
[6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid has a molecular weight of 372.22 g/mol, XLogP of 2.24, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-bromo-4-(hydroxymethyl)spiro[3H-chromene-2,3'-oxane]-4-yl]carbamic acid is sourced from PubChem (CID 67173865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).