7-hydroxy-7-(3-nitrophenyl)heptanenitrile

C13H16N2O3 — CID 134903273

IUPAC7-hydroxy-7-(3-nitrophenyl)heptanenitrile
SMILESN#CCCCCCC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c14-9-4-2-1-3-8-13(16)11-6-5-7-12(10-11)15(17)18/h5-7,10,13,16H,1-4,8H2
InChIKeyVHLCTHNXZUQZJB-UHFFFAOYSA-N
MW248.28 g/mol
LogP3.10
Rot. Bonds7

About 7-hydroxy-7-(3-nitrophenyl)heptanenitrile

7-hydroxy-7-(3-nitrophenyl)heptanenitrile (PubChem CID 134903273) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 7-hydroxy-7-(3-nitrophenyl)heptanenitrile.

Molecular Properties

Compound Name7-hydroxy-7-(3-nitrophenyl)heptanenitrile
PubChem CID134903273
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name7-hydroxy-7-(3-nitrophenyl)heptanenitrile
SMILESN#CCCCCCC(O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O3/c14-9-4-2-1-3-8-13(16)11-6-5-7-12(10-11)15(17)18/h5-7,10,13,16H,1-4,8H2
InChIKeyVHLCTHNXZUQZJB-UHFFFAOYSA-N
XLogP3.10
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

(1S)-2-amino-1-(3-nitrophenyl)ethanol
CID 55264567
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
methyl 4-hydroxy-4-(3-nitrophenyl)butanoate
CID 54942556
(1R)-3,3,3-trifluoro-1-(3-nitrophenyl)propan-1-ol
CID 125489284
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
CID 171259803
(4R)-1,4-dihydroxy-4-(3-nitrophenyl)butan-2-one
CID 102374268
2-(ethylamino)-1-(3-nitrophenyl)ethanol
CID 44719347
[(2S)-2-hydroxy-2-(3-nitrophenyl)ethyl]-di(propan-2-yl)azanium
CID 7334170
2-[di(propan-2-yl)amino]-1-(3-nitrophenyl)ethanol;hydrochloride
CID 2900200
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
(3R)-3-azaniumyl-3-(3-nitrophenyl)propanoate
CID 6924446
1-(3-nitrophenyl)-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanol
CID 109411677

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-7-(3-nitrophenyl)heptanenitrile?
The IUPAC name of 7-hydroxy-7-(3-nitrophenyl)heptanenitrile (CID 134903273) is 7-hydroxy-7-(3-nitrophenyl)heptanenitrile.
What is the SMILES notation for 7-hydroxy-7-(3-nitrophenyl)heptanenitrile?
The canonical SMILES for 7-hydroxy-7-(3-nitrophenyl)heptanenitrile is N#CCCCCCC(O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 7-hydroxy-7-(3-nitrophenyl)heptanenitrile?
The InChIKey is VHLCTHNXZUQZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-9-4-2-1-3-8-13(16)11-6-5-7-12(10-11)15(17)18/h5-7,10,13,16H,1-4,8H2.
What are the key properties of 7-hydroxy-7-(3-nitrophenyl)heptanenitrile?
7-hydroxy-7-(3-nitrophenyl)heptanenitrile has a molecular weight of 248.28 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-7-(3-nitrophenyl)heptanenitrile is sourced from PubChem (CID 134903273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).