5-chloro-4-nitro-2-prop-2-enoxyaniline

C9H9ClN2O3 — CID 21075374

IUPAC5-chloro-4-nitro-2-prop-2-enoxyaniline
SMILESC=CCOc1cc([N+](=O)[O-])c(Cl)cc1N
InChIInChI=1S/C9H9ClN2O3/c1-2-3-15-9-5-8(12(13)14)6(10)4-7(9)11/h2,4-5H,1,3,11H2
InChIKeyUEIQZVBYZWNRHX-UHFFFAOYSA-N
MW228.63 g/mol
LogP2.40
Rot. Bonds4

About 5-chloro-4-nitro-2-prop-2-enoxyaniline

5-chloro-4-nitro-2-prop-2-enoxyaniline (PubChem CID 21075374) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.63 g/mol. Its IUPAC name is 5-chloro-4-nitro-2-prop-2-enoxyaniline.

Molecular Properties

Compound Name5-chloro-4-nitro-2-prop-2-enoxyaniline
PubChem CID21075374
Molecular FormulaC9H9ClN2O3
Molecular Weight228.63 g/mol
Exact Mass228.03
IUPAC Name5-chloro-4-nitro-2-prop-2-enoxyaniline
SMILESC=CCOc1cc([N+](=O)[O-])c(Cl)cc1N
InChIInChI=1S/C9H9ClN2O3/c1-2-3-15-9-5-8(12(13)14)6(10)4-7(9)11/h2,4-5H,1,3,11H2
InChIKeyUEIQZVBYZWNRHX-UHFFFAOYSA-N
XLogP2.40
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.63
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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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Related Compounds

1-chloro-2-methoxy-4-nitro-5-prop-2-enoxybenzene
CID 71300245
1-nitro-2,4-bis(prop-2-enoxy)benzene
CID 46210791
4-chloro-3-nitro-5-prop-2-enoxybenzonitrile
CID 23288690
5-methoxy-2-nitro-4-prop-2-enoxybenzoic acid
CID 10944934
2-amino-5-chloro-4-nitrobenzaldehyde
CID 11344681
5-bromo-4-methyl-2-nitroaniline;5-chloro-2-methoxy-4-nitroaniline
CID 87659403
2-chloro-4,5-dimethoxyaniline;1-chloro-4,5-dimethoxy-2-nitrobenzene;dichlorotin
CID 165072358
2-(2-amino-4-chloro-5-nitrophenyl)ethanol
CID 11138530
2-fluoro-5-nitro-4-prop-2-enoxybenzenesulfonyl chloride
CID 82909970
4-nitro-3-prop-2-enoxybenzonitrile
CID 15549374
ethane;4-methoxy-1-nitro-2-prop-2-enoxybenzene
CID 143133344
(3E)-6-chloro-3-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-5-nitro-1H-indol-2-one
CID 43068017

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-nitro-2-prop-2-enoxyaniline?
The IUPAC name of 5-chloro-4-nitro-2-prop-2-enoxyaniline (CID 21075374) is 5-chloro-4-nitro-2-prop-2-enoxyaniline.
What is the SMILES notation for 5-chloro-4-nitro-2-prop-2-enoxyaniline?
The canonical SMILES for 5-chloro-4-nitro-2-prop-2-enoxyaniline is C=CCOc1cc([N+](=O)[O-])c(Cl)cc1N.
What is the InChIKey of 5-chloro-4-nitro-2-prop-2-enoxyaniline?
The InChIKey is UEIQZVBYZWNRHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c1-2-3-15-9-5-8(12(13)14)6(10)4-7(9)11/h2,4-5H,1,3,11H2.
What are the key properties of 5-chloro-4-nitro-2-prop-2-enoxyaniline?
5-chloro-4-nitro-2-prop-2-enoxyaniline has a molecular weight of 228.63 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-nitro-2-prop-2-enoxyaniline is sourced from PubChem (CID 21075374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).