2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile

C11H11ClN2O3 — CID 115501754

IUPAC2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile
SMILESCOCC(Cl)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H11ClN2O3/c1-17-7-10(12)4-8-2-3-11(14(15)16)5-9(8)6-13/h2-3,5,10H,4,7H2,1H3
InChIKeyAEPZEOHNLVHVJS-UHFFFAOYSA-N
MW254.67 g/mol
LogP2.26
Rot. Bonds5

About 2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile

2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile (PubChem CID 115501754) has the molecular formula C11H11ClN2O3 and a molecular weight of 254.67 g/mol. Its IUPAC name is 2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile
PubChem CID115501754
Molecular FormulaC11H11ClN2O3
Molecular Weight254.67 g/mol
Exact Mass254.05
IUPAC Name2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile
SMILESCOCC(Cl)Cc1ccc([N+](=O)[O-])cc1C#N
InChIInChI=1S/C11H11ClN2O3/c1-17-7-10(12)4-8-2-3-11(14(15)16)5-9(8)6-13/h2-3,5,10H,4,7H2,1H3
InChIKeyAEPZEOHNLVHVJS-UHFFFAOYSA-N
XLogP2.26
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.67
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-[2-(ethylamino)-3-methoxypropyl]-5-nitrobenzonitrile
CID 115501697
2-[3-methoxy-2-(propylamino)propyl]-5-nitrobenzonitrile
CID 115501698
2-(2-bromopropyl)-5-nitrobenzonitrile
CID 115501767
methyl (2R)-2-amino-3-(2-cyano-4-nitrophenyl)propanoate
CID 171238149
2-(2-hydroxy-3,3-dimethylbutyl)-5-nitrobenzonitrile
CID 115501747
1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
4-(2-chloro-3-methoxypropyl)-6-nitroquinazoline
CID 64588301
2-[2-methoxyethyl(propan-2-yl)amino]-5-nitrobenzonitrile
CID 82948697
2-(3-methoxypropylsulfanyl)-5-nitrobenzonitrile
CID 115501655
2-ethyl-4-nitrobenzonitrile
CID 67236310
2-chloro-5-nitrobenzonitrile;ethane
CID 142105227
1-(2-bromo-4-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55162581

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile?
The IUPAC name of 2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile (CID 115501754) is 2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile is COCC(Cl)Cc1ccc([N+](=O)[O-])cc1C#N.
What is the InChIKey of 2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile?
The InChIKey is AEPZEOHNLVHVJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3/c1-17-7-10(12)4-8-2-3-11(14(15)16)5-9(8)6-13/h2-3,5,10H,4,7H2,1H3.
What are the key properties of 2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile?
2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile has a molecular weight of 254.67 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-3-methoxypropyl)-5-nitrobenzonitrile is sourced from PubChem (CID 115501754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).