3-(3-amino-4-nitrophenyl)propanal

C9H10N2O3 — CID 59736875

IUPAC3-(3-amino-4-nitrophenyl)propanal
SMILESNc1cc(CCC=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O3/c10-8-6-7(2-1-5-12)3-4-9(8)11(13)14/h3-6H,1-2,10H2
InChIKeyIJMOUWYOHXNMRG-UHFFFAOYSA-N
MW194.19 g/mol
LogP1.31
Rot. Bonds4

About 3-(3-amino-4-nitrophenyl)propanal

3-(3-amino-4-nitrophenyl)propanal (PubChem CID 59736875) has the molecular formula C9H10N2O3 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-(3-amino-4-nitrophenyl)propanal.

Molecular Properties

Compound Name3-(3-amino-4-nitrophenyl)propanal
PubChem CID59736875
Molecular FormulaC9H10N2O3
Molecular Weight194.19 g/mol
Exact Mass194.07
IUPAC Name3-(3-amino-4-nitrophenyl)propanal
SMILESNc1cc(CCC=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O3/c10-8-6-7(2-1-5-12)3-4-9(8)11(13)14/h3-6H,1-2,10H2
InChIKeyIJMOUWYOHXNMRG-UHFFFAOYSA-N
XLogP1.31
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 51.31
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

5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
5-(bromomethyl)-2-nitroaniline
CID 91281437
5-benzyl-2-nitroaniline
CID 166873369
2-[(3-amino-4-nitrophenyl)methylamino]ethanol
CID 135197451
3-(3-amino-4-nitrophenyl)propane-1,2-diol
CID 54221190
3-(4-amino-2-chloro-5-nitrophenyl)propanal
CID 58500827
(3-amino-4-nitrophenyl)methyl acetate
CID 139087347
5-(3-methylbutan-2-ylsulfanylmethyl)-2-nitroaniline
CID 107756546
3-(3-amino-4-nitrophenyl)prop-2-enal
CID 169459378
3-(3,4-difluoro-5-nitrophenyl)propanal
CID 117306143
2-nitro-5-(3,3,3-trifluoropropoxymethyl)aniline
CID 82959498
5-bromo-2-nitroaniline;methane
CID 139511978

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-nitrophenyl)propanal?
The IUPAC name of 3-(3-amino-4-nitrophenyl)propanal (CID 59736875) is 3-(3-amino-4-nitrophenyl)propanal.
What is the SMILES notation for 3-(3-amino-4-nitrophenyl)propanal?
The canonical SMILES for 3-(3-amino-4-nitrophenyl)propanal is Nc1cc(CCC=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-amino-4-nitrophenyl)propanal?
The InChIKey is IJMOUWYOHXNMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O3/c10-8-6-7(2-1-5-12)3-4-9(8)11(13)14/h3-6H,1-2,10H2.
What are the key properties of 3-(3-amino-4-nitrophenyl)propanal?
3-(3-amino-4-nitrophenyl)propanal has a molecular weight of 194.19 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-4-nitrophenyl)propanal is sourced from PubChem (CID 59736875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).