1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride

C7H8ClN3O3 — CID 173306835

IUPAC1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
SMILESCOc1cccc([N+](=O)[O-])c1.Cl.N#N
InChIInChI=1S/C7H7NO3.ClH.N2/c1-11-7-4-2-3-6(5-7)8(9)10;;1-2/h2-5H,1H3;1H;
InChIKeyJGVIEJWKTCDRFZ-UHFFFAOYSA-N
MW217.61 g/mol
LogP2.06
Rot. Bonds2

About 1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride

1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride (PubChem CID 173306835) has the molecular formula C7H8ClN3O3 and a molecular weight of 217.61 g/mol. Its IUPAC name is 1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride.

Molecular Properties

Compound Name1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
PubChem CID173306835
Molecular FormulaC7H8ClN3O3
Molecular Weight217.61 g/mol
Exact Mass217.03
IUPAC Name1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
SMILESCOc1cccc([N+](=O)[O-])c1.Cl.N#N
InChIInChI=1S/C7H7NO3.ClH.N2/c1-11-7-4-2-3-6(5-7)8(9)10;;1-2/h2-5H,1H3;1H;
InChIKeyJGVIEJWKTCDRFZ-UHFFFAOYSA-N
XLogP2.06
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.61
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', '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

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CID 87396674
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CID 174564755
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
ethene;1-methoxy-3-nitrobenzene;2-oxabicyclo[2.2.2]octa-1(6),4,7-triene
CID 174418478
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1,3-dimethoxy-5-[(Z)-1-(3-nitrophenoxy)but-2-en-2-yl]benzene
CID 69347899
1-(3-methoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 5105383
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
3-methoxy-N-(4-nitrophenyl)aniline
CID 4763849
2-(3-methoxyphenoxy)-1,3-dimethyl-5-nitrobenzene
CID 152649454
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CID 67038917

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride?
The IUPAC name of 1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride (CID 173306835) is 1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride.
What is the SMILES notation for 1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride?
The canonical SMILES for 1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride is COc1cccc([N+](=O)[O-])c1.Cl.N#N.
What is the InChIKey of 1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride?
The InChIKey is JGVIEJWKTCDRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3.ClH.N2/c1-11-7-4-2-3-6(5-7)8(9)10;;1-2/h2-5H,1H3;1H;.
What are the key properties of 1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride?
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride has a molecular weight of 217.61 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride is sourced from PubChem (CID 173306835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).