4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde

C12H14N2O3 — CID 170496424

IUPAC4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
SMILESCNCCC=Cc1ccc(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O3/c1-13-7-3-2-4-10-5-6-11(9-15)12(8-10)14(16)17/h2,4-6,8-9,13H,3,7H2,1H3
InChIKeyBSVNLYGSRMCICJ-UHFFFAOYSA-N
MW234.26 g/mol
LogP2.03
Rot. Bonds6

About 4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde

4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde (PubChem CID 170496424) has the molecular formula C12H14N2O3 and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
PubChem CID170496424
Molecular FormulaC12H14N2O3
Molecular Weight234.26 g/mol
Exact Mass234.10
IUPAC Name4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
SMILESCNCCC=Cc1ccc(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O3/c1-13-7-3-2-4-10-5-6-11(9-15)12(8-10)14(16)17/h2,4-6,8-9,13H,3,7H2,1H3
InChIKeyBSVNLYGSRMCICJ-UHFFFAOYSA-N
XLogP2.03
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

N-[4-(4-formyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489361
2-nitro-4-(4-oxobut-1-enyl)benzaldehyde
CID 170482531
5-[4-(methylamino)but-1-enyl]-2-nitrophenol
CID 170496213
N-[4-(3-formyl-4-nitrophenyl)but-3-enyl]acetamide
CID 170489356
N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
CID 170496101
3-[4-(methylamino)but-1-enyl]-4-nitroaniline
CID 170496098
methyl 3-(4-formyl-3-nitrophenyl)prop-2-enoate
CID 169479494
N-[4-(4-methyl-3-nitrophenyl)but-3-enyl]acetamide
CID 170489127
4-[4-(methylamino)-3-nitrophenyl]but-3-ene-1-thiol
CID 170478935
4-(4-methyl-3-nitrophenyl)but-3-ene-1-thiol
CID 170478776
4-[(E)-2-cyclopropylethenyl]-2-nitrobenzaldehyde
CID 90371536
4-(2-fluoro-3-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496164

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde?
The IUPAC name of 4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde (CID 170496424) is 4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde?
The canonical SMILES for 4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde is CNCCC=Cc1ccc(C=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde?
The InChIKey is BSVNLYGSRMCICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-13-7-3-2-4-10-5-6-11(9-15)12(8-10)14(16)17/h2,4-6,8-9,13H,3,7H2,1H3.
What are the key properties of 4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde?
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde has a molecular weight of 234.26 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde is sourced from PubChem (CID 170496424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).