(5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol

C8H6ClN5O3 — CID 58398306

IUPAC(5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol
SMILESO=[N+]([O-])c1ccc(Cl)cc1C(O)c1nn[nH]n1
InChIInChI=1S/C8H6ClN5O3/c9-4-1-2-6(14(16)17)5(3-4)7(15)8-10-12-13-11-8/h1-3,7,15H,(H,10,11,12,13)
InChIKeyYGKZOGQSSJWSCG-UHFFFAOYSA-N
MW255.62 g/mol
LogP0.84
Rot. Bonds3

About (5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol

(5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol (PubChem CID 58398306) has the molecular formula C8H6ClN5O3 and a molecular weight of 255.62 g/mol. Its IUPAC name is (5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol.

Molecular Properties

Compound Name(5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol
PubChem CID58398306
Molecular FormulaC8H6ClN5O3
Molecular Weight255.62 g/mol
Exact Mass255.02
IUPAC Name(5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol
SMILESO=[N+]([O-])c1ccc(Cl)cc1C(O)c1nn[nH]n1
InChIInChI=1S/C8H6ClN5O3/c9-4-1-2-6(14(16)17)5(3-4)7(15)8-10-12-13-11-8/h1-3,7,15H,(H,10,11,12,13)
InChIKeyYGKZOGQSSJWSCG-UHFFFAOYSA-N
XLogP0.84
TPSA117.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(5-chloro-2-fluorophenyl)-(2H-tetrazol-5-yl)methanamine
CID 114859511
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)butan-2-ol
CID 171268543
3-(5-chloro-2-nitrophenyl)butan-2-ol
CID 115472092
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)propan-2-ol;hydrochloride
CID 171268542
4-(5-chloro-2-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899616
2-(5-chloro-2-nitrophenyl)propan-1-ol
CID 10059144
(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
CID 171225999
(1R)-1-(5-chloro-2-nitrophenyl)-3-methylbut-3-en-1-amine
CID 171206413
(1S,2R)-1-amino-1-(5-chloro-2-nitrophenyl)-3-phenylpropan-2-ol;hydrochloride
CID 171268568
(1R)-1-(5-chloro-2-nitrophenyl)pentan-1-amine
CID 171206387
methyl (2R)-2-amino-2-(5-chloro-2-nitrophenyl)acetate
CID 171225993
(1S)-1-(5-chloro-2-nitrophenyl)pentane-1,5-diamine;hydrochloride
CID 171225953

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol?
The IUPAC name of (5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol (CID 58398306) is (5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol.
What is the SMILES notation for (5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol?
The canonical SMILES for (5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol is O=[N+]([O-])c1ccc(Cl)cc1C(O)c1nn[nH]n1.
What is the InChIKey of (5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol?
The InChIKey is YGKZOGQSSJWSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5O3/c9-4-1-2-6(14(16)17)5(3-4)7(15)8-10-12-13-11-8/h1-3,7,15H,(H,10,11,12,13).
What are the key properties of (5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol?
(5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol has a molecular weight of 255.62 g/mol, XLogP of 0.84, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-nitrophenyl)-(2H-tetrazol-5-yl)methanol is sourced from PubChem (CID 58398306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).