3-(4-amino-2-chloro-5-nitrophenyl)propanal

C9H9ClN2O3 — CID 58500827

IUPAC3-(4-amino-2-chloro-5-nitrophenyl)propanal
SMILESNc1cc(Cl)c(CCC=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3/c10-7-5-8(11)9(12(14)15)4-6(7)2-1-3-13/h3-5H,1-2,11H2
InChIKeyHJBVRQGESAXZRU-UHFFFAOYSA-N
MW228.64 g/mol
LogP1.96
Rot. Bonds4

About 3-(4-amino-2-chloro-5-nitrophenyl)propanal

3-(4-amino-2-chloro-5-nitrophenyl)propanal (PubChem CID 58500827) has the molecular formula C9H9ClN2O3 and a molecular weight of 228.64 g/mol. Its IUPAC name is 3-(4-amino-2-chloro-5-nitrophenyl)propanal.

Molecular Properties

Compound Name3-(4-amino-2-chloro-5-nitrophenyl)propanal
PubChem CID58500827
Molecular FormulaC9H9ClN2O3
Molecular Weight228.64 g/mol
Exact Mass228.03
IUPAC Name3-(4-amino-2-chloro-5-nitrophenyl)propanal
SMILESNc1cc(Cl)c(CCC=O)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9ClN2O3/c10-7-5-8(11)9(12(14)15)4-6(7)2-1-3-13/h3-5H,1-2,11H2
InChIKeyHJBVRQGESAXZRU-UHFFFAOYSA-N
XLogP1.96
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.64
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

3-(3-amino-4-nitrophenyl)propanal
CID 59736875
2-(2-amino-4-chloro-5-nitrophenyl)ethanol
CID 11138530
5-chloro-4-(4-chlorobut-1-enyl)-2-nitroaniline
CID 170499722
5-chloro-2-nitro-4-pyrrol-1-ylaniline
CID 18548859
4-chloro-5-fluoro-2-nitroaniline
CID 10465141
2-amino-5-chloro-4-nitrobenzaldehyde
CID 11344681
1-N-(2-aminoethyl)-2-chloro-5-nitrobenzene-1,4-diamine
CID 19827449
4-chloro-5-(2,2-difluoroethoxy)-2-nitroaniline
CID 147350893
3-(4,5-dichloro-2-nitrophenoxy)propanal
CID 107500535
(2-chloro-4-iodo-5-nitrophenyl)methanamine
CID 171020643
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
ethyl 2-(2-amino-4-chloro-5-nitrophenyl)acetate
CID 171021629

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloro-5-nitrophenyl)propanal?
The IUPAC name of 3-(4-amino-2-chloro-5-nitrophenyl)propanal (CID 58500827) is 3-(4-amino-2-chloro-5-nitrophenyl)propanal.
What is the SMILES notation for 3-(4-amino-2-chloro-5-nitrophenyl)propanal?
The canonical SMILES for 3-(4-amino-2-chloro-5-nitrophenyl)propanal is Nc1cc(Cl)c(CCC=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-amino-2-chloro-5-nitrophenyl)propanal?
The InChIKey is HJBVRQGESAXZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClN2O3/c10-7-5-8(11)9(12(14)15)4-6(7)2-1-3-13/h3-5H,1-2,11H2.
What are the key properties of 3-(4-amino-2-chloro-5-nitrophenyl)propanal?
3-(4-amino-2-chloro-5-nitrophenyl)propanal has a molecular weight of 228.64 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloro-5-nitrophenyl)propanal is sourced from PubChem (CID 58500827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).