2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal

C16H20BrNO2 — CID 174635778

IUPAC2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal
SMILESO=CC(CBr)c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H20BrNO2/c17-11-15(12-19)13-5-7-14(8-6-13)16(20)18-9-3-1-2-4-10-18/h5-8,12,15H,1-4,9-11H2
InChIKeyUJROSNDYWZGYKF-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.38
Rot. Bonds4

About 2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal

2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal (PubChem CID 174635778) has the molecular formula C16H20BrNO2 and a molecular weight of 338.24 g/mol. Its IUPAC name is 2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal.

Molecular Properties

Compound Name2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal
PubChem CID174635778
Molecular FormulaC16H20BrNO2
Molecular Weight338.24 g/mol
Exact Mass337.07
IUPAC Name2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal
SMILESO=CC(CBr)c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H20BrNO2/c17-11-15(12-19)13-5-7-14(8-6-13)16(20)18-9-3-1-2-4-10-18/h5-8,12,15H,1-4,9-11H2
InChIKeyUJROSNDYWZGYKF-UHFFFAOYSA-N
XLogP3.38
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.38
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'}

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Related Compounds

[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
1-[4-(azepane-1-carbonyl)phenyl]-2-bromoethanone
CID 87232923
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
(4-iodophenyl)-piperidin-1-ylmethanone
CID 5149204
4-(azacycloundecane-1-carbonyl)benzamide
CID 22253818
[4-(aminomethyl)phenyl]-piperidin-1-ylmethanone
CID 7131263
(4-piperidin-1-ylphenyl)-pyrrolidin-1-ylmethanone
CID 21366931
(4-aminophenyl)-(azepan-1-yl)methanone;hydrochloride
CID 119669539
(E)-3-[4-(pyrrolidine-1-carbonyl)phenyl]pent-2-enoic acid
CID 83959554
1-(azepan-1-yl)-2-[4-(piperidine-1-carbonyl)anilino]ethanone
CID 54841440

Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal?
The IUPAC name of 2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal (CID 174635778) is 2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal.
What is the SMILES notation for 2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal?
The canonical SMILES for 2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal is O=CC(CBr)c1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal?
The InChIKey is UJROSNDYWZGYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO2/c17-11-15(12-19)13-5-7-14(8-6-13)16(20)18-9-3-1-2-4-10-18/h5-8,12,15H,1-4,9-11H2.
What are the key properties of 2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal?
2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal has a molecular weight of 338.24 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepane-1-carbonyl)phenyl]-3-bromopropanal is sourced from PubChem (CID 174635778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).