3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal

C8H7N3O3 — CID 169459475

IUPAC3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal
SMILESNc1ncc(C=CC=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O3/c9-8-7(11(13)14)4-6(5-10-8)2-1-3-12/h1-5H,(H2,9,10)
InChIKeyQCYUPBLQYLHTJC-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.78
Rot. Bonds3

About 3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal

3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal (PubChem CID 169459475) has the molecular formula C8H7N3O3 and a molecular weight of 193.16 g/mol. Its IUPAC name is 3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal.

Molecular Properties

Compound Name3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal
PubChem CID169459475
Molecular FormulaC8H7N3O3
Molecular Weight193.16 g/mol
Exact Mass193.05
IUPAC Name3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal
SMILESNc1ncc(C=CC=O)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7N3O3/c9-8-7(11(13)14)4-6(5-10-8)2-1-3-12/h1-5H,(H2,9,10)
InChIKeyQCYUPBLQYLHTJC-UHFFFAOYSA-N
XLogP0.78
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

5-(3-azidoprop-1-enyl)-3-nitropyridin-2-amine
CID 169462186
3-(3-amino-4-nitrophenyl)prop-2-enal
CID 169459378
3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enal
CID 169459565
3-(6-methyl-5-nitro-3-pyridinyl)prop-2-ene-1-thiol
CID 169455515
5-iodo-3-nitropyridin-2-amine;5-iodopyridine-2,3-diamine
CID 157167829
N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
CID 170496101
5-(4-bromobut-1-enyl)-2-methyl-3-nitropyridine
CID 170497793
2-methyl-3-nitro-5-(3-oxoprop-1-enyl)benzoic acid
CID 169459884
4-(6-methyl-5-nitro-3-pyridinyl)but-3-enoic acid
CID 170483903
2-methyl-5-[(E)-3-oxoprop-1-enyl]pyridine-3-carbonitrile
CID 129188916
4-(6-methoxy-5-nitro-3-pyridinyl)but-3-ene-1-thiol
CID 170478942
4-[(6-amino-5-nitro-3-pyridinyl)sulfonyl]piperazine-1-carbaldehyde
CID 94963747

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal?
The IUPAC name of 3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal (CID 169459475) is 3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal.
What is the SMILES notation for 3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal?
The canonical SMILES for 3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal is Nc1ncc(C=CC=O)cc1[N+](=O)[O-].
What is the InChIKey of 3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal?
The InChIKey is QCYUPBLQYLHTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O3/c9-8-7(11(13)14)4-6(5-10-8)2-1-3-12/h1-5H,(H2,9,10).
What are the key properties of 3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal?
3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal has a molecular weight of 193.16 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-5-nitro-3-pyridinyl)prop-2-enal is sourced from PubChem (CID 169459475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).