4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde

C12H11BrO2 — CID 170466359

IUPAC4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
SMILESCOc1cc(C#CCCBr)ccc1C=O
InChIInChI=1S/C12H11BrO2/c1-15-12-8-10(4-2-3-7-13)5-6-11(12)9-14/h5-6,8-9H,3,7H2,1H3
InChIKeyNDHZGAQRQIBMRV-UHFFFAOYSA-N
MW267.12 g/mol
LogP2.64
Rot. Bonds3

About 4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde

4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde (PubChem CID 170466359) has the molecular formula C12H11BrO2 and a molecular weight of 267.12 g/mol. Its IUPAC name is 4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
PubChem CID170466359
Molecular FormulaC12H11BrO2
Molecular Weight267.12 g/mol
Exact Mass265.99
IUPAC Name4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde
SMILESCOc1cc(C#CCCBr)ccc1C=O
InChIInChI=1S/C12H11BrO2/c1-15-12-8-10(4-2-3-7-13)5-6-11(12)9-14/h5-6,8-9H,3,7H2,1H3
InChIKeyNDHZGAQRQIBMRV-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.12
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
CID 170465965
2-(4-bromobut-1-ynyl)-5-hydroxy-4-methoxybenzaldehyde
CID 170466660
1-(4-bromobut-1-ynyl)-3-methoxybenzene
CID 170465696
4-(3-bromoprop-1-enyl)-2-methoxybenzaldehyde
CID 169475725
5-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-1,2,3-trimethoxybenzene
CID 170457244
1,2-bis(4-bromobut-1-ynyl)-4,5-dimethoxybenzene
CID 170457270
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
9H-fluoren-9-ylmethyl N-[4-(4-formyl-3-methoxyphenyl)but-3-ynyl]carbamate
CID 170461022
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736
4-fluoro-2-methoxybenzaldehyde
CID 2774537
4-(chloromethyl)-2-methoxybenzaldehyde
CID 141225522
6-(4-bromobut-1-ynyl)-1,3-benzothiazole
CID 170466233

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde?
The IUPAC name of 4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde (CID 170466359) is 4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde.
What is the SMILES notation for 4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde?
The canonical SMILES for 4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde is COc1cc(C#CCCBr)ccc1C=O.
What is the InChIKey of 4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde?
The InChIKey is NDHZGAQRQIBMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO2/c1-15-12-8-10(4-2-3-7-13)5-6-11(12)9-14/h5-6,8-9H,3,7H2,1H3.
What are the key properties of 4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde?
4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde has a molecular weight of 267.12 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobut-1-ynyl)-2-methoxybenzaldehyde is sourced from PubChem (CID 170466359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).