3-(3-amino-4-nitrophenyl)prop-2-enal

C9H8N2O3 — CID 169459378

IUPAC3-(3-amino-4-nitrophenyl)prop-2-enal
SMILESNc1cc(C=CC=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c10-8-6-7(2-1-5-12)3-4-9(8)11(13)14/h1-6H,10H2
InChIKeyKNTZYNWTKILHID-UHFFFAOYSA-N
MW192.17 g/mol
LogP1.39
Rot. Bonds3

About 3-(3-amino-4-nitrophenyl)prop-2-enal

3-(3-amino-4-nitrophenyl)prop-2-enal (PubChem CID 169459378) has the molecular formula C9H8N2O3 and a molecular weight of 192.17 g/mol. Its IUPAC name is 3-(3-amino-4-nitrophenyl)prop-2-enal.

Molecular Properties

Compound Name3-(3-amino-4-nitrophenyl)prop-2-enal
PubChem CID169459378
Molecular FormulaC9H8N2O3
Molecular Weight192.17 g/mol
Exact Mass192.05
IUPAC Name3-(3-amino-4-nitrophenyl)prop-2-enal
SMILESNc1cc(C=CC=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8N2O3/c10-8-6-7(2-1-5-12)3-4-9(8)11(13)14/h1-6H,10H2
InChIKeyKNTZYNWTKILHID-UHFFFAOYSA-N
XLogP1.39
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 51.39
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': 'Michael_acceptor_1', '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)prop-2-ene-1-thiol
CID 169455519
3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal
CID 169459475
(E)-3-(3-amino-4-chlorophenyl)prop-2-enal
CID 143649201
3-(3-amino-4-chlorophenyl)prop-2-enal
CID 86023938
(E)-3-(4-amino-3-hydroxyphenyl)prop-2-enal
CID 11286642
3-(3-amino-4-nitrophenyl)propanal
CID 59736875
5-bromo-2-nitroaniline;methane
CID 139511978
5-[(3-amino-4-nitrophenyl)methyl]-2-nitroaniline
CID 19107234
4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]aniline
CID 59085127
3-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520
4-(3-chloroprop-1-enyl)-2-nitroaniline
CID 169477663
3-amino-4-nitrophenol;ethane
CID 142035460

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-4-nitrophenyl)prop-2-enal?
The IUPAC name of 3-(3-amino-4-nitrophenyl)prop-2-enal (CID 169459378) is 3-(3-amino-4-nitrophenyl)prop-2-enal.
What is the SMILES notation for 3-(3-amino-4-nitrophenyl)prop-2-enal?
The canonical SMILES for 3-(3-amino-4-nitrophenyl)prop-2-enal is Nc1cc(C=CC=O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(3-amino-4-nitrophenyl)prop-2-enal?
The InChIKey is KNTZYNWTKILHID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O3/c10-8-6-7(2-1-5-12)3-4-9(8)11(13)14/h1-6H,10H2.
What are the key properties of 3-(3-amino-4-nitrophenyl)prop-2-enal?
3-(3-amino-4-nitrophenyl)prop-2-enal has a molecular weight of 192.17 g/mol, XLogP of 1.39, 3 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)prop-2-enal is sourced from PubChem (CID 169459378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).