4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile

C10H9ClN2O4 — CID 112560732

IUPAC4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCC(O)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9ClN2O4/c11-4-8(14)6-17-10-2-1-7(5-12)3-9(10)13(15)16/h1-3,8,14H,4,6H2
InChIKeyQXMLCXNXTUHRBS-UHFFFAOYSA-N
MW256.64 g/mol
LogP1.44
Rot. Bonds5

About 4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile

4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile (PubChem CID 112560732) has the molecular formula C10H9ClN2O4 and a molecular weight of 256.64 g/mol. Its IUPAC name is 4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
PubChem CID112560732
Molecular FormulaC10H9ClN2O4
Molecular Weight256.64 g/mol
Exact Mass256.03
IUPAC Name4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile
SMILESN#Cc1ccc(OCC(O)CCl)c([N+](=O)[O-])c1
InChIInChI=1S/C10H9ClN2O4/c11-4-8(14)6-17-10-2-1-7(5-12)3-9(10)13(15)16/h1-3,8,14H,4,6H2
InChIKeyQXMLCXNXTUHRBS-UHFFFAOYSA-N
XLogP1.44
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[[4-(hydroxymethyl)phenyl]methoxy]-3-nitrobenzonitrile
CID 115969402
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
2-(4-cyano-2-nitrophenoxy)propanamide
CID 47449451
4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-nitrobenzonitrile
CID 47458913
4-[(4-hydroxypiperidin-4-yl)methoxy]-3-nitrobenzonitrile
CID 81042407
2-(4-cyano-2-nitrophenoxy)-N-pentan-3-ylacetamide
CID 115595443
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methoxy]-3-nitrobenzonitrile
CID 80606130
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]phosphonic acid
CID 22763290
3-nitro-4-(2-thiophen-2-ylethoxy)benzonitrile
CID 112688054
3-chloro-4-[(4-chloro-2-nitrophenoxy)methyl]benzonitrile
CID 102665829

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile?
The IUPAC name of 4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile (CID 112560732) is 4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile.
What is the SMILES notation for 4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile?
The canonical SMILES for 4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile is N#Cc1ccc(OCC(O)CCl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile?
The InChIKey is QXMLCXNXTUHRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O4/c11-4-8(14)6-17-10-2-1-7(5-12)3-9(10)13(15)16/h1-3,8,14H,4,6H2.
What are the key properties of 4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile?
4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile has a molecular weight of 256.64 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-hydroxypropoxy)-3-nitrobenzonitrile is sourced from PubChem (CID 112560732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).