5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol

C7H8ClNO3 — CID 163768927

IUPAC5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1=CC(O)CC(CCl)=C1
InChIInChI=1S/C7H8ClNO3/c8-4-5-1-6(9(11)12)3-7(10)2-5/h1,3,7,10H,2,4H2
InChIKeyYRJWXLUOPJPALN-UHFFFAOYSA-N
MW189.60 g/mol
LogP1.08
Rot. Bonds2

About 5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol

5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol (PubChem CID 163768927) has the molecular formula C7H8ClNO3 and a molecular weight of 189.60 g/mol. Its IUPAC name is 5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol
PubChem CID163768927
Molecular FormulaC7H8ClNO3
Molecular Weight189.60 g/mol
Exact Mass189.02
IUPAC Name5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol
SMILESO=[N+]([O-])C1=CC(O)CC(CCl)=C1
InChIInChI=1S/C7H8ClNO3/c8-4-5-1-6(9(11)12)3-7(10)2-5/h1,3,7,10H,2,4H2
InChIKeyYRJWXLUOPJPALN-UHFFFAOYSA-N
XLogP1.08
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.60
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(2,4-dinitrocyclopenta-2,4-dien-1-yl)methyl]nitramide
CID 10157694
2-amino-6-chloro-4-nitrocyclohexa-2,4-dien-1-one
CID 70459800
4-hydroxy-2-(4-nitrophenyl)cyclopent-2-en-1-one
CID 86243646
2-bromo-1-hydroxy-6-methyl-4-nitro-2H-pyridine
CID 144511648
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
4-chloro-3-nitrobicyclo[4.1.1]octa-1(7),2,4-triene
CID 89083416
3-(chloromethyl)-4-nitrophenol
CID 15065078
1-methyl-5-[(2S)-2-methylbutyl]-3-nitrocyclopenta-1,3-diene
CID 59782249
3-ethyl-5-methyl-1-nitrocyclohexa-1,3-diene
CID 129312910
1-methyl-3-nitrocyclopenta-1,3-diene
CID 59035933
2-nitro-5-propylcyclohexa-1,3-diene
CID 89219086
1-[(4-nitrophenyl)methyl]azetidin-3-ol
CID 63282077

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol?
The IUPAC name of 5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol (CID 163768927) is 5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol?
The canonical SMILES for 5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol is O=[N+]([O-])C1=CC(O)CC(CCl)=C1.
What is the InChIKey of 5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol?
The InChIKey is YRJWXLUOPJPALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClNO3/c8-4-5-1-6(9(11)12)3-7(10)2-5/h1,3,7,10H,2,4H2.
What are the key properties of 5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol?
5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol has a molecular weight of 189.60 g/mol, XLogP of 1.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-nitrocyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 163768927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).