4-nitro-3-prop-2-enoxybenzonitrile

C10H8N2O3 — CID 15549374

IUPAC4-nitro-3-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-2-5-15-10-6-8(7-11)3-4-9(10)12(13)14/h2-4,6H,1,5H2
InChIKeyRXNPZTITNOKPBY-UHFFFAOYSA-N
MW204.18 g/mol
LogP2.03
Rot. Bonds4

About 4-nitro-3-prop-2-enoxybenzonitrile

4-nitro-3-prop-2-enoxybenzonitrile (PubChem CID 15549374) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 4-nitro-3-prop-2-enoxybenzonitrile.

Molecular Properties

Compound Name4-nitro-3-prop-2-enoxybenzonitrile
PubChem CID15549374
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name4-nitro-3-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(C#N)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O3/c1-2-5-15-10-6-8(7-11)3-4-9(10)12(13)14/h2-4,6H,1,5H2
InChIKeyRXNPZTITNOKPBY-UHFFFAOYSA-N
XLogP2.03
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-chloro-3-nitro-5-prop-2-enoxybenzonitrile
CID 23288690
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
4-[(5-methyl-2-nitrophenoxy)methyl]benzonitrile
CID 41459059
N-[(4-nitro-3-prop-2-enoxyphenyl)methyl]propan-2-amine
CID 62116749
3-chloro-4-[(5-fluoro-2-nitrophenoxy)methyl]benzonitrile
CID 102665895
4-nitro-3-(3-nitrophenoxy)benzonitrile
CID 133476683
3-(3,4-dimethylphenoxy)-4-nitrobenzonitrile
CID 133477922
3-amino-4-nitrobenzonitrile
CID 11491982
3-[2-(2-hydroxyethyl)phenoxy]-4-nitrobenzonitrile
CID 107713623
3-(3-iodophenoxy)-4-nitrobenzonitrile
CID 104713247
3-[4-(2-methoxyethyl)phenoxy]-4-nitrobenzonitrile
CID 133478052

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-prop-2-enoxybenzonitrile?
The IUPAC name of 4-nitro-3-prop-2-enoxybenzonitrile (CID 15549374) is 4-nitro-3-prop-2-enoxybenzonitrile.
What is the SMILES notation for 4-nitro-3-prop-2-enoxybenzonitrile?
The canonical SMILES for 4-nitro-3-prop-2-enoxybenzonitrile is C=CCOc1cc(C#N)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-prop-2-enoxybenzonitrile?
The InChIKey is RXNPZTITNOKPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c1-2-5-15-10-6-8(7-11)3-4-9(10)12(13)14/h2-4,6H,1,5H2.
What are the key properties of 4-nitro-3-prop-2-enoxybenzonitrile?
4-nitro-3-prop-2-enoxybenzonitrile has a molecular weight of 204.18 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-prop-2-enoxybenzonitrile is sourced from PubChem (CID 15549374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).