4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal

C10H11N3O3 — CID 170482542

IUPAC4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal
SMILESCc1c(C=CCC=O)cnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3/c1-7-8(4-2-3-5-14)6-12-10(11)9(7)13(15)16/h2,4-6H,3H2,1H3,(H2,11,12)
InChIKeyNGKUONDVWYTNHX-UHFFFAOYSA-N
MW221.22 g/mol
LogP1.48
Rot. Bonds4

About 4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal

4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal (PubChem CID 170482542) has the molecular formula C10H11N3O3 and a molecular weight of 221.22 g/mol. Its IUPAC name is 4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal.

Molecular Properties

Compound Name4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal
PubChem CID170482542
Molecular FormulaC10H11N3O3
Molecular Weight221.22 g/mol
Exact Mass221.08
IUPAC Name4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal
SMILESCc1c(C=CCC=O)cnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O3/c1-7-8(4-2-3-5-14)6-12-10(11)9(7)13(15)16/h2,4-6H,3H2,1H3,(H2,11,12)
InChIKeyNGKUONDVWYTNHX-UHFFFAOYSA-N
XLogP1.48
TPSA99.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.22
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(6-amino-4-methyl-5-nitro-3-pyridinyl)prop-2-enyl]acetamide
CID 169466149
3-(6-chloro-4-methyl-5-nitro-3-pyridinyl)-N-methylprop-2-en-1-amine
CID 169474164
5-bromo-4-methyl-3-nitropyridin-2-amine;ethane
CID 143994172
4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-en-1-ol
CID 170477151
methyl 4-(6-chloro-4-methyl-5-nitro-3-pyridinyl)but-3-enoate
CID 170501485
4-methyl-3-nitro-5-(2,3,4,5,6-pentafluorophenyl)pyridin-2-amine
CID 133086486
5-(4-chlorobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170468411
5-(4-bromobut-1-ynyl)-4-methyl-3-nitropyridin-2-amine
CID 170466786
4-(5,6-diamino-2-methyl-3-pyridinyl)but-3-enal
CID 170481971
N-[3-(6-amino-4-methyl-5-nitro-3-pyridinyl)-2,3-dihydroxypropyl]acetamide
CID 170830782
5-bromo-4-methyl-3-nitropyridin-2-amine;4-methyl-3-nitropyridin-2-amine
CID 161111660
4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal
CID 170482446

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal?
The IUPAC name of 4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal (CID 170482542) is 4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal.
What is the SMILES notation for 4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal?
The canonical SMILES for 4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal is Cc1c(C=CCC=O)cnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal?
The InChIKey is NGKUONDVWYTNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3/c1-7-8(4-2-3-5-14)6-12-10(11)9(7)13(15)16/h2,4-6H,3H2,1H3,(H2,11,12).
What are the key properties of 4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal?
4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal has a molecular weight of 221.22 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-4-methyl-5-nitro-3-pyridinyl)but-3-enal is sourced from PubChem (CID 170482542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).