(2-chlorophenyl) nitrate

C6H4ClNO3 — CID 141071843

IUPAC(2-chlorophenyl) nitrate
SMILESO=[N+]([O-])Oc1ccccc1Cl
InChIInChI=1S/C6H4ClNO3/c7-5-3-1-2-4-6(5)11-8(9)10/h1-4H
InChIKeyZDVFRZZLBPIAKC-UHFFFAOYSA-N
MW173.56 g/mol
LogP1.91
Rot. Bonds2

About (2-chlorophenyl) nitrate

(2-chlorophenyl) nitrate (PubChem CID 141071843) has the molecular formula C6H4ClNO3 and a molecular weight of 173.56 g/mol. Its IUPAC name is (2-chlorophenyl) nitrate.

Molecular Properties

Compound Name(2-chlorophenyl) nitrate
PubChem CID141071843
Molecular FormulaC6H4ClNO3
Molecular Weight173.56 g/mol
Exact Mass172.99
IUPAC Name(2-chlorophenyl) nitrate
SMILESO=[N+]([O-])Oc1ccccc1Cl
InChIInChI=1S/C6H4ClNO3/c7-5-3-1-2-4-6(5)11-8(9)10/h1-4H
InChIKeyZDVFRZZLBPIAKC-UHFFFAOYSA-N
XLogP1.91
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.56
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2-chlorophenyl) nitro hydrogen phosphate
CID 139740859
2-(2-chlorophenoxy)propanedioate
CID 19095840
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(2-formylphenyl) nitrate;methanol
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(2-nitrooxyphenyl) benzoate
CID 151932386
benzoic acid;(2-hydroxyphenyl) nitrate
CID 174507477
(3-nitrooxy-2-phenyldiazenylphenyl) nitrate
CID 175370565
(2-nitrooxyphenyl) prop-2-enoate
CID 142166891
1-chloro-2-nitrobenzene;methanol
CID 157371441
3-bromo-2-chloro-1-(2-chlorophenoxy)-4-nitrobenzene
CID 170690064
3-chloro-2-(2-chlorophenoxy)-5-nitrobenzoic acid
CID 107186652
1-[4-(2-chlorophenoxy)-3-nitrophenyl]ethanone
CID 9212979

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) nitrate?
The IUPAC name of (2-chlorophenyl) nitrate (CID 141071843) is (2-chlorophenyl) nitrate.
What is the SMILES notation for (2-chlorophenyl) nitrate?
The canonical SMILES for (2-chlorophenyl) nitrate is O=[N+]([O-])Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) nitrate?
The InChIKey is ZDVFRZZLBPIAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClNO3/c7-5-3-1-2-4-6(5)11-8(9)10/h1-4H.
What are the key properties of (2-chlorophenyl) nitrate?
(2-chlorophenyl) nitrate has a molecular weight of 173.56 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) nitrate is sourced from PubChem (CID 141071843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).