3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine

C9H8Cl2N2O2 — CID 169464149

IUPAC3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine
SMILESNCC=Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8Cl2N2O2/c10-7-4-6(2-1-3-12)9(13(14)15)5-8(7)11/h1-2,4-5H,3,12H2
InChIKeyBOUQSLISKZTRLG-UHFFFAOYSA-N
MW247.08 g/mol
LogP2.87
Rot. Bonds3

About 3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine

3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine (PubChem CID 169464149) has the molecular formula C9H8Cl2N2O2 and a molecular weight of 247.08 g/mol. Its IUPAC name is 3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine
PubChem CID169464149
Molecular FormulaC9H8Cl2N2O2
Molecular Weight247.08 g/mol
Exact Mass246.00
IUPAC Name3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine
SMILESNCC=Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H8Cl2N2O2/c10-7-4-6(2-1-3-12)9(13(14)15)5-8(7)11/h1-2,4-5H,3,12H2
InChIKeyBOUQSLISKZTRLG-UHFFFAOYSA-N
XLogP2.87
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.08
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile
CID 170800343
methyl 3-(4,5-dichloro-2-nitrophenyl)prop-2-enoate
CID 54411754
2-(3-aminoprop-1-enyl)-4-nitroaniline
CID 169463865
4-(2-chloro-5-fluoro-4-nitrophenyl)but-3-enamide
CID 170798570
5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline
CID 170499722
3-(3,5-difluoro-2-nitrophenyl)prop-2-en-1-amine
CID 169464151
2-amino-5-chloro-4-nitrobenzaldehyde
CID 11344681
3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
CID 169473983
(5E)-5-[(4,5-dichloro-2-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 11833559
4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal
CID 170482446
(E)-2-(2,5-dichloro-4-nitrophenyl)-N,N-dimethylethenamine
CID 10563333
3-(3-aminoprop-1-enyl)-2-nitroaniline
CID 169463868

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine?
The IUPAC name of 3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine (CID 169464149) is 3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine.
What is the SMILES notation for 3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine?
The canonical SMILES for 3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine is NCC=Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine?
The InChIKey is BOUQSLISKZTRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O2/c10-7-4-6(2-1-3-12)9(13(14)15)5-8(7)11/h1-2,4-5H,3,12H2.
What are the key properties of 3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine?
3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine has a molecular weight of 247.08 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dichloro-2-nitrophenyl)prop-2-en-1-amine is sourced from PubChem (CID 169464149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).