(3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol

C8H14N2O2 — CID 163910239

IUPAC(3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol
SMILESCOC1=C(N)C=C(N)CC1CO
InChIInChI=1S/C8H14N2O2/c1-12-8-5(4-11)2-6(9)3-7(8)10/h3,5,11H,2,4,9-10H2,1H3
InChIKeyQRKXHZMEOCPACV-UHFFFAOYSA-N
MW170.21 g/mol
LogP-0.34
Rot. Bonds2

About (3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol

(3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol (PubChem CID 163910239) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol.

Molecular Properties

Compound Name(3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol
PubChem CID163910239
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Name(3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol
SMILESCOC1=C(N)C=C(N)CC1CO
InChIInChI=1S/C8H14N2O2/c1-12-8-5(4-11)2-6(9)3-7(8)10/h3,5,11H,2,4,9-10H2,1H3
InChIKeyQRKXHZMEOCPACV-UHFFFAOYSA-N
XLogP-0.34
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol?
The IUPAC name of (3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol (CID 163910239) is (3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol.
What is the SMILES notation for (3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol?
The canonical SMILES for (3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol is COC1=C(N)C=C(N)CC1CO.
What is the InChIKey of (3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol?
The InChIKey is QRKXHZMEOCPACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-12-8-5(4-11)2-6(9)3-7(8)10/h3,5,11H,2,4,9-10H2,1H3.
What are the key properties of (3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol?
(3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol has a molecular weight of 170.21 g/mol, XLogP of -0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-diamino-2-methoxycyclohexa-2,4-dien-1-yl)methanol is sourced from PubChem (CID 163910239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).