4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde

C12H12N2O3 — CID 170464992

IUPAC4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde
SMILESCNCCC#Cc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3/c1-13-7-3-2-4-11-6-5-10(9-15)8-12(11)14(16)17/h5-6,8-9,13H,3,7H2,1H3
InChIKeyIMZJAYWFMWHYDN-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.37
Rot. Bonds4

About 4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde

4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde (PubChem CID 170464992) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde
PubChem CID170464992
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde
SMILESCNCCC#Cc1ccc(C=O)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3/c1-13-7-3-2-4-11-6-5-10(9-15)8-12(11)14(16)17/h5-6,8-9,13H,3,7H2,1H3
InChIKeyIMZJAYWFMWHYDN-UHFFFAOYSA-N
XLogP1.37
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.37
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464193
4-[4-(methylamino)but-1-ynyl]-3-(trifluoromethyl)benzaldehyde
CID 170465153
3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
CID 170464665
9H-fluoren-9-ylmethyl N-[4-(4-formyl-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461437
4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine
CID 170465436
2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
CID 170464779
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424
3-nitro-4-pent-3-ynoxybenzaldehyde
CID 104744033
2,5-dimethoxy-4-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170465172
N-(4-formyl-2-nitrophenyl)propanamide
CID 57037732
4-(2,2-dimethylhydrazinyl)-3-nitrobenzaldehyde
CID 83107477
4-(2-methylsulfanylethylamino)-3-nitrobenzaldehyde
CID 78906942

Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde?
The IUPAC name of 4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde (CID 170464992) is 4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde.
What is the SMILES notation for 4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde?
The canonical SMILES for 4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde is CNCCC#Cc1ccc(C=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde?
The InChIKey is IMZJAYWFMWHYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-13-7-3-2-4-11-6-5-10(9-15)8-12(11)14(16)17/h5-6,8-9,13H,3,7H2,1H3.
What are the key properties of 4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde?
4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde has a molecular weight of 232.24 g/mol, XLogP of 1.37, 4 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-ynyl]-3-nitrobenzaldehyde is sourced from PubChem (CID 170464992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).