(1-bromonaphthalen-2-yl) azepane-1-carboxylate

C17H18BrNO2 — CID 2928803

IUPAC(1-bromonaphthalen-2-yl) azepane-1-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1Br)N1CCCCCC1
InChIInChI=1S/C17H18BrNO2/c18-16-14-8-4-3-7-13(14)9-10-15(16)21-17(20)19-11-5-1-2-6-12-19/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyATJBOBIRZRRFER-UHFFFAOYSA-N
MW348.24 g/mol
LogP4.98
Rot. Bonds1

About (1-bromonaphthalen-2-yl) azepane-1-carboxylate

(1-bromonaphthalen-2-yl) azepane-1-carboxylate (PubChem CID 2928803) has the molecular formula C17H18BrNO2 and a molecular weight of 348.24 g/mol. Its IUPAC name is (1-bromonaphthalen-2-yl) azepane-1-carboxylate.

Molecular Properties

Compound Name(1-bromonaphthalen-2-yl) azepane-1-carboxylate
PubChem CID2928803
Molecular FormulaC17H18BrNO2
Molecular Weight348.24 g/mol
Exact Mass347.05
IUPAC Name(1-bromonaphthalen-2-yl) azepane-1-carboxylate
SMILESO=C(Oc1ccc2ccccc2c1Br)N1CCCCCC1
InChIInChI=1S/C17H18BrNO2/c18-16-14-8-4-3-7-13(14)9-10-15(16)21-17(20)19-11-5-1-2-6-12-19/h3-4,7-10H,1-2,5-6,11-12H2
InChIKeyATJBOBIRZRRFER-UHFFFAOYSA-N
XLogP4.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-Bromonaphthalen-1-yl dimethylcarbamate
CID 883394
1-Bromo-2-naphthyl diethylcarbamate
CID 735653
6-bromonaphthalen-2-yl N,N-dimethylcarbamate
CID 807327
6-Bromo-2-naphthyl N-butylcarbamate
CID 3361366
(8-bromonaphthalen-2-yl) N-cyclohexylcarbamate
CID 11824225
1-bromonaphthalen-2-yl N,N-dimethylcarbamate
CID 735654
4-Bromo-1-naphthyl diethylcarbamate
CID 883462
6-Bromo-2-naphthyl diethylcarbamate
CID 1121365
1,6-dibromonaphthalen-2-yl N,N-dimethylcarbamate
CID 1186397
1-Bromo-6-propyl-2-naphthalenyl Ester N,N-Dimethylcarbamic Acid
CID 51039096
(1-bromonaphthalen-2-yl) N-benzylcarbamate
CID 70686846
(1-Bromonaphthalen-2-yl) azetidine-1-carboxylate
CID 70691018

Frequently Asked Questions

What is the IUPAC name of (1-bromonaphthalen-2-yl) azepane-1-carboxylate?
The IUPAC name of (1-bromonaphthalen-2-yl) azepane-1-carboxylate (CID 2928803) is (1-bromonaphthalen-2-yl) azepane-1-carboxylate.
What is the SMILES notation for (1-bromonaphthalen-2-yl) azepane-1-carboxylate?
The canonical SMILES for (1-bromonaphthalen-2-yl) azepane-1-carboxylate is O=C(Oc1ccc2ccccc2c1Br)N1CCCCCC1.
What is the InChIKey of (1-bromonaphthalen-2-yl) azepane-1-carboxylate?
The InChIKey is ATJBOBIRZRRFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO2/c18-16-14-8-4-3-7-13(14)9-10-15(16)21-17(20)19-11-5-1-2-6-12-19/h3-4,7-10H,1-2,5-6,11-12H2.
What are the key properties of (1-bromonaphthalen-2-yl) azepane-1-carboxylate?
(1-bromonaphthalen-2-yl) azepane-1-carboxylate has a molecular weight of 348.24 g/mol, XLogP of 4.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromonaphthalen-2-yl) azepane-1-carboxylate is sourced from PubChem (CID 2928803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).