2-(2-chloro-5-nitrophenoxy)butanenitrile

C10H9ClN2O3 — CID 63992757

IUPAC2-(2-chloro-5-nitrophenoxy)butanenitrile
SMILESCCC(C#N)Oc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H9ClN2O3/c1-2-8(6-12)16-10-5-7(13(14)15)3-4-9(10)11/h3-5,8H,2H2,1H3
InChIKeyPSZHTCAFTLHXHI-UHFFFAOYSA-N
MW240.65 g/mol
LogP2.93
Rot. Bonds4

About 2-(2-chloro-5-nitrophenoxy)butanenitrile

2-(2-chloro-5-nitrophenoxy)butanenitrile (PubChem CID 63992757) has the molecular formula C10H9ClN2O3 and a molecular weight of 240.65 g/mol. Its IUPAC name is 2-(2-chloro-5-nitrophenoxy)butanenitrile.

Molecular Properties

Compound Name2-(2-chloro-5-nitrophenoxy)butanenitrile
PubChem CID63992757
Molecular FormulaC10H9ClN2O3
Molecular Weight240.65 g/mol
Exact Mass240.03
IUPAC Name2-(2-chloro-5-nitrophenoxy)butanenitrile
SMILESCCC(C#N)Oc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H9ClN2O3/c1-2-8(6-12)16-10-5-7(13(14)15)3-4-9(10)11/h3-5,8H,2H2,1H3
InChIKeyPSZHTCAFTLHXHI-UHFFFAOYSA-N
XLogP2.93
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.65
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-chloro-2-ethoxy-4-nitrobenzene
CID 69438761
3-(1-cyanopropoxy)-2-methoxy-5-nitrobenzenesulfonyl chloride
CID 82913452
(2R)-2-(2-chloro-4-nitrophenoxy)-3-(4-methylphenyl)propanenitrile
CID 8609486
1-chloro-4-nitro-2-pent-2-en-3-yloxybenzene
CID 57060162
1-[2-(2-chloro-5-nitrophenoxy)phenyl]propan-1-amine
CID 115995697
2-(2-chloro-5-nitrophenoxy)-N-pentan-3-ylacetamide
CID 79496401
2-(2-chloro-5-nitrophenoxy)-N-ethylethanamine
CID 63990575
3-(2-chloro-4-nitrophenoxy)-2-methylpropanenitrile
CID 66524971
2-[2-nitro-5-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 62116059
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
ethyl 2-amino-3-(2-chloro-5-nitrophenoxy)propanoate
CID 63992197
1-(2-chloro-5-nitrophenoxy)pentan-2-one
CID 63990783

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-nitrophenoxy)butanenitrile?
The IUPAC name of 2-(2-chloro-5-nitrophenoxy)butanenitrile (CID 63992757) is 2-(2-chloro-5-nitrophenoxy)butanenitrile.
What is the SMILES notation for 2-(2-chloro-5-nitrophenoxy)butanenitrile?
The canonical SMILES for 2-(2-chloro-5-nitrophenoxy)butanenitrile is CCC(C#N)Oc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-(2-chloro-5-nitrophenoxy)butanenitrile?
The InChIKey is PSZHTCAFTLHXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2O3/c1-2-8(6-12)16-10-5-7(13(14)15)3-4-9(10)11/h3-5,8H,2H2,1H3.
What are the key properties of 2-(2-chloro-5-nitrophenoxy)butanenitrile?
2-(2-chloro-5-nitrophenoxy)butanenitrile has a molecular weight of 240.65 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-nitrophenoxy)butanenitrile is sourced from PubChem (CID 63992757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).