3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene

C13H14ClNO5 — CID 46918499

IUPAC3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene
SMILESC=CCO/C=C\c1cc(OC)c(OC)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClNO5/c1-4-6-20-7-5-9-8-10(18-2)13(19-3)11(14)12(9)15(16)17/h4-5,7-8H,1,6H2,2-3H3/b7-5-
InChIKeyGWIJWWBVFIDCED-ALCCZGGFSA-N
MW299.71 g/mol
LogP3.44
Rot. Bonds7

About 3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene

3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene (PubChem CID 46918499) has the molecular formula C13H14ClNO5 and a molecular weight of 299.71 g/mol. Its IUPAC name is 3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene.

Molecular Properties

Compound Name3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene
PubChem CID46918499
Molecular FormulaC13H14ClNO5
Molecular Weight299.71 g/mol
Exact Mass299.06
IUPAC Name3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene
SMILESC=CCO/C=C\c1cc(OC)c(OC)c(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H14ClNO5/c1-4-6-20-7-5-9-8-10(18-2)13(19-3)11(14)12(9)15(16)17/h4-5,7-8H,1,6H2,2-3H3/b7-5-
InChIKeyGWIJWWBVFIDCED-ALCCZGGFSA-N
XLogP3.44
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.71
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene?
The IUPAC name of 3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene (CID 46918499) is 3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene.
What is the SMILES notation for 3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene?
The canonical SMILES for 3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene is C=CCO/C=C\c1cc(OC)c(OC)c(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene?
The InChIKey is GWIJWWBVFIDCED-ALCCZGGFSA-N. The full InChI is InChI=1S/C13H14ClNO5/c1-4-6-20-7-5-9-8-10(18-2)13(19-3)11(14)12(9)15(16)17/h4-5,7-8H,1,6H2,2-3H3/b7-5-.
What are the key properties of 3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene?
3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene has a molecular weight of 299.71 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,2-dimethoxy-4-nitro-5-[(Z)-2-prop-2-enoxyethenyl]benzene is sourced from PubChem (CID 46918499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).