(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide

C8H8ClIN2O — CID 141034001

IUPAC(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide
SMILESN#CN(I)CC1(Cl)C=CC=CC1O
InChIInChI=1S/C8H8ClIN2O/c9-8(5-12(10)6-11)4-2-1-3-7(8)13/h1-4,7,13H,5H2
InChIKeyGOUYUCGTOQNWME-UHFFFAOYSA-N
MW310.52 g/mol
LogP1.58
Rot. Bonds2

About (1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide

(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide (PubChem CID 141034001) has the molecular formula C8H8ClIN2O and a molecular weight of 310.52 g/mol. Its IUPAC name is (1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide.

Molecular Properties

Compound Name(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide
PubChem CID141034001
Molecular FormulaC8H8ClIN2O
Molecular Weight310.52 g/mol
Exact Mass309.94
IUPAC Name(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide
SMILESN#CN(I)CC1(Cl)C=CC=CC1O
InChIInChI=1S/C8H8ClIN2O/c9-8(5-12(10)6-11)4-2-1-3-7(8)13/h1-4,7,13H,5H2
InChIKeyGOUYUCGTOQNWME-UHFFFAOYSA-N
XLogP1.58
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide?
The IUPAC name of (1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide (CID 141034001) is (1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide.
What is the SMILES notation for (1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide?
The canonical SMILES for (1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide is N#CN(I)CC1(Cl)C=CC=CC1O.
What is the InChIKey of (1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide?
The InChIKey is GOUYUCGTOQNWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClIN2O/c9-8(5-12(10)6-11)4-2-1-3-7(8)13/h1-4,7,13H,5H2.
What are the key properties of (1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide?
(1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide has a molecular weight of 310.52 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-6-hydroxycyclohexa-2,4-dien-1-yl)methyl-iodocyanamide is sourced from PubChem (CID 141034001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).