(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate

C8H6ClN5O2 — CID 175534971

IUPAC(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate
SMILESNC(=O)Oc1cc(Cl)cc2nc(N)nnc12
InChIInChI=1S/C8H6ClN5O2/c9-3-1-4-6(13-14-7(10)12-4)5(2-3)16-8(11)15/h1-2H,(H2,11,15)(H2,10,12,14)
InChIKeyFQNHPVNZBBSEMI-UHFFFAOYSA-N
MW239.62 g/mol
LogP0.72
Rot. Bonds1

About (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate

(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate (PubChem CID 175534971) has the molecular formula C8H6ClN5O2 and a molecular weight of 239.62 g/mol. Its IUPAC name is (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate.

Molecular Properties

Compound Name(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate
PubChem CID175534971
Molecular FormulaC8H6ClN5O2
Molecular Weight239.62 g/mol
Exact Mass239.02
IUPAC Name(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate
SMILESNC(=O)Oc1cc(Cl)cc2nc(N)nnc12
InChIInChI=1S/C8H6ClN5O2/c9-3-1-4-6(13-14-7(10)12-4)5(2-3)16-8(11)15/h1-2H,(H2,11,15)(H2,10,12,14)
InChIKeyFQNHPVNZBBSEMI-UHFFFAOYSA-N
XLogP0.72
TPSA117.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-(3-amino-6-chloro-1,2,4-benzotriazin-8-yl)carbamate
CID 164897937
(3-amino-5-chloro-2-fluorophenyl) carbamate
CID 174670432
(3-amino-6-chloro-5,7-difluoro-1,2,4-benzotriazin-8-yl) carbamate
CID 175284187
(2-bromo-5-chlorophenyl) carbamate
CID 174508201
(4-chloro-2-methoxyphenyl) carbamate
CID 130017787
(5-amino-2-chloro-3-fluorophenyl) carbamate
CID 150779474
[3-chloro-5-(difluoromethoxy)phenyl] carbamate
CID 174190375
[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
(2-amino-4-chloro-3-fluorophenyl) carbamate
CID 150880588
(2,5-dichloro-4-methylphenyl) carbamate
CID 175535955
(5-chloro-1H-pyrrolo[3,2-b]pyridin-3-yl) carbamate
CID 175391111
(2,3,6,7-tetrafluorobenzimidazol-5-yl) carbamate
CID 142095249

Frequently Asked Questions

What is the IUPAC name of (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate?
The IUPAC name of (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate (CID 175534971) is (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate.
What is the SMILES notation for (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate?
The canonical SMILES for (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate is NC(=O)Oc1cc(Cl)cc2nc(N)nnc12.
What is the InChIKey of (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate?
The InChIKey is FQNHPVNZBBSEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O2/c9-3-1-4-6(13-14-7(10)12-4)5(2-3)16-8(11)15/h1-2H,(H2,11,15)(H2,10,12,14).
What are the key properties of (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate?
(3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate has a molecular weight of 239.62 g/mol, XLogP of 0.72, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-6-chloro-1,2,4-benzotriazin-8-yl) carbamate is sourced from PubChem (CID 175534971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).