(6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol

C8H12ClNO — CID 163911436

IUPAC(6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol
SMILESCC1(CO)C=C(Cl)C=CC1N
InChIInChI=1S/C8H12ClNO/c1-8(5-11)4-6(9)2-3-7(8)10/h2-4,7,11H,5,10H2,1H3
InChIKeyQSKYGHYUYJCUES-UHFFFAOYSA-N
MW173.64 g/mol
LogP1.00
Rot. Bonds1

About (6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol

(6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol (PubChem CID 163911436) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is (6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol.

Molecular Properties

Compound Name(6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol
PubChem CID163911436
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name(6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol
SMILESCC1(CO)C=C(Cl)C=CC1N
InChIInChI=1S/C8H12ClNO/c1-8(5-11)4-6(9)2-3-7(8)10/h2-4,7,11H,5,10H2,1H3
InChIKeyQSKYGHYUYJCUES-UHFFFAOYSA-N
XLogP1.00
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(6-Amino-2-fluoro-1-methylcyclohexa-2,4-dien-1-yl)methanol
CID 163695030
(6-Amino-1,2-dichlorocyclohexa-2,4-dien-1-yl)methanol
CID 70365416
1-(6-Amino-1-chlorocyclohexa-2,4-dien-1-yl)ethanol
CID 158143112
(6-Aminocyclohexa-2,4-dien-1-yl)methanol
CID 45078720

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol?
The IUPAC name of (6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol (CID 163911436) is (6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol.
What is the SMILES notation for (6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol?
The canonical SMILES for (6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol is CC1(CO)C=C(Cl)C=CC1N.
What is the InChIKey of (6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol?
The InChIKey is QSKYGHYUYJCUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c1-8(5-11)4-6(9)2-3-7(8)10/h2-4,7,11H,5,10H2,1H3.
What are the key properties of (6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol?
(6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol has a molecular weight of 173.64 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-chloro-1-methylcyclohexa-2,4-dien-1-yl)methanol is sourced from PubChem (CID 163911436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).