(3-chloro-1H-azepin-2-yl)methanol

C7H8ClNO — CID 168865515

IUPAC(3-chloro-1H-azepin-2-yl)methanol
SMILESOCC1=C(Cl)C=CC=CN1
InChIInChI=1S/C7H8ClNO/c8-6-3-1-2-4-9-7(6)5-10/h1-4,9-10H,5H2
InChIKeyKRWWFIOSHJSFPR-UHFFFAOYSA-N
MW157.60 g/mol
LogP1.10
Rot. Bonds1

About (3-chloro-1H-azepin-2-yl)methanol

(3-chloro-1H-azepin-2-yl)methanol (PubChem CID 168865515) has the molecular formula C7H8ClNO and a molecular weight of 157.60 g/mol. Its IUPAC name is (3-chloro-1H-azepin-2-yl)methanol.

Molecular Properties

Compound Name(3-chloro-1H-azepin-2-yl)methanol
PubChem CID168865515
Molecular FormulaC7H8ClNO
Molecular Weight157.60 g/mol
Exact Mass157.03
IUPAC Name(3-chloro-1H-azepin-2-yl)methanol
SMILESOCC1=C(Cl)C=CC=CN1
InChIInChI=1S/C7H8ClNO/c8-6-3-1-2-4-9-7(6)5-10/h1-4,9-10H,5H2
InChIKeyKRWWFIOSHJSFPR-UHFFFAOYSA-N
XLogP1.10
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.60
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-chloro-1H-azepin-2-yl)methanol?
The IUPAC name of (3-chloro-1H-azepin-2-yl)methanol (CID 168865515) is (3-chloro-1H-azepin-2-yl)methanol.
What is the SMILES notation for (3-chloro-1H-azepin-2-yl)methanol?
The canonical SMILES for (3-chloro-1H-azepin-2-yl)methanol is OCC1=C(Cl)C=CC=CN1.
What is the InChIKey of (3-chloro-1H-azepin-2-yl)methanol?
The InChIKey is KRWWFIOSHJSFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO/c8-6-3-1-2-4-9-7(6)5-10/h1-4,9-10H,5H2.
What are the key properties of (3-chloro-1H-azepin-2-yl)methanol?
(3-chloro-1H-azepin-2-yl)methanol has a molecular weight of 157.60 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-1H-azepin-2-yl)methanol is sourced from PubChem (CID 168865515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).