4-chloro-3-nitro-5-prop-2-enoxybenzonitrile

C10H7ClN2O3 — CID 23288690

IUPAC4-chloro-3-nitro-5-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(C#N)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H7ClN2O3/c1-2-3-16-9-5-7(6-12)4-8(10(9)11)13(14)15/h2,4-5H,1,3H2
InChIKeyCAQMIBIYRYSREG-UHFFFAOYSA-N
MW238.63 g/mol
LogP2.68
Rot. Bonds4

About 4-chloro-3-nitro-5-prop-2-enoxybenzonitrile

4-chloro-3-nitro-5-prop-2-enoxybenzonitrile (PubChem CID 23288690) has the molecular formula C10H7ClN2O3 and a molecular weight of 238.63 g/mol. Its IUPAC name is 4-chloro-3-nitro-5-prop-2-enoxybenzonitrile.

Molecular Properties

Compound Name4-chloro-3-nitro-5-prop-2-enoxybenzonitrile
PubChem CID23288690
Molecular FormulaC10H7ClN2O3
Molecular Weight238.63 g/mol
Exact Mass238.01
IUPAC Name4-chloro-3-nitro-5-prop-2-enoxybenzonitrile
SMILESC=CCOc1cc(C#N)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C10H7ClN2O3/c1-2-3-16-9-5-7(6-12)4-8(10(9)11)13(14)15/h2,4-5H,1,3H2
InChIKeyCAQMIBIYRYSREG-UHFFFAOYSA-N
XLogP2.68
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.63
LogP ≤ 52.68
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-nitro-3-prop-2-enoxybenzonitrile
CID 15549374
5-chloro-4-nitro-2-prop-2-enoxyaniline
CID 21075374
1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245
4-(chloromethyl)-3-methoxy-5-nitrobenzonitrile
CID 171020302
methyl 2-(2-chloro-5-cyano-3-nitrophenyl)acetate
CID 171029943
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
2,6-dichloro-3,5-dinitrobenzonitrile
CID 154236492
3-[(2S)-2-aminopent-4-enoxy]-4-chloro-5-nitrobenzoic acid
CID 157231306
4-chloro-3-(nitromethyl)-5-prop-2-enoxybenzoic acid
CID 174360842
2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909970
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-5-prop-2-enoxybenzonitrile?
The IUPAC name of 4-chloro-3-nitro-5-prop-2-enoxybenzonitrile (CID 23288690) is 4-chloro-3-nitro-5-prop-2-enoxybenzonitrile.
What is the SMILES notation for 4-chloro-3-nitro-5-prop-2-enoxybenzonitrile?
The canonical SMILES for 4-chloro-3-nitro-5-prop-2-enoxybenzonitrile is C=CCOc1cc(C#N)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 4-chloro-3-nitro-5-prop-2-enoxybenzonitrile?
The InChIKey is CAQMIBIYRYSREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3/c1-2-3-16-9-5-7(6-12)4-8(10(9)11)13(14)15/h2,4-5H,1,3H2.
What are the key properties of 4-chloro-3-nitro-5-prop-2-enoxybenzonitrile?
4-chloro-3-nitro-5-prop-2-enoxybenzonitrile has a molecular weight of 238.63 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-5-prop-2-enoxybenzonitrile is sourced from PubChem (CID 23288690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).