[3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate

C12H14N2O5 — CID 143324788

IUPAC[3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate
SMILESN#COc1ccc(O)c(C(=O)N(CCO)CCO)c1
InChIInChI=1S/C12H14N2O5/c13-8-19-9-1-2-11(17)10(7-9)12(18)14(3-5-15)4-6-16/h1-2,7,15-17H,3-6H2
InChIKeyJZOHEFCBVBVWRT-UHFFFAOYSA-N
MW266.25 g/mol
LogP-0.32
Rot. Bonds6

About [3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate

[3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate (PubChem CID 143324788) has the molecular formula C12H14N2O5 and a molecular weight of 266.25 g/mol. Its IUPAC name is [3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate.

Molecular Properties

Compound Name[3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate
PubChem CID143324788
Molecular FormulaC12H14N2O5
Molecular Weight266.25 g/mol
Exact Mass266.09
IUPAC Name[3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate
SMILESN#COc1ccc(O)c(C(=O)N(CCO)CCO)c1
InChIInChI=1S/C12H14N2O5/c13-8-19-9-1-2-11(17)10(7-9)12(18)14(3-5-15)4-6-16/h1-2,7,15-17H,3-6H2
InChIKeyJZOHEFCBVBVWRT-UHFFFAOYSA-N
XLogP-0.32
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydroxy-N-(2-hydroxyethyl)-N-propylbenzamide
CID 107722509
N-(2-cyanoethyl)-2-hydroxy-5-methoxy-N-(2-methylpropyl)benzamide
CID 60715659
4-cyanatophthalic acid
CID 139964459
N-(2-bromoethyl)-N-butyl-2-hydroxy-5-methoxybenzamide
CID 80662499
2-fluoro-N,N-bis(2-hydroxyethyl)-4-methoxybenzamide
CID 103604552
N-ethyl-2-hydroxy-5-methoxy-N-prop-2-ynylbenzamide
CID 78971160
N,N-bis(cyanomethyl)-5-fluoro-2-hydroxybenzamide
CID 113281596
2-[2-(dimethylamino)ethyl-(2-hydroxy-5-methoxybenzoyl)amino]acetic acid
CID 107424156
2-hydroxy-N,N-bis(2-hydroxyethyl)-3,5-diiodobenzamide
CID 61233992
2-hydroxy-5-iodo-N,N-dipropylbenzamide
CID 103602027
2-hydroxy-N-(2-hydroxyethyl)-N,5-dimethylbenzamide
CID 60652527
N-(2-amino-2-oxoethyl)-N-butyl-2-hydroxy-5-methoxybenzamide
CID 60779447

Frequently Asked Questions

What is the IUPAC name of [3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate?
The IUPAC name of [3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate (CID 143324788) is [3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate.
What is the SMILES notation for [3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate?
The canonical SMILES for [3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate is N#COc1ccc(O)c(C(=O)N(CCO)CCO)c1.
What is the InChIKey of [3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate?
The InChIKey is JZOHEFCBVBVWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5/c13-8-19-9-1-2-11(17)10(7-9)12(18)14(3-5-15)4-6-16/h1-2,7,15-17H,3-6H2.
What are the key properties of [3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate?
[3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate has a molecular weight of 266.25 g/mol, XLogP of -0.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[bis(2-hydroxyethyl)carbamoyl]-4-hydroxyphenyl] cyanate is sourced from PubChem (CID 143324788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).