butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate

C20H21BrN2O2 — CID 175844994

IUPACbutyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate
SMILESC=C(C#N)CN(C(=O)OCCCC)c1c(C)ccc2ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O2/c1-4-5-10-25-20(24)23(13-14(2)12-22)19-15(3)6-7-16-8-9-17(21)11-18(16)19/h6-9,11H,2,4-5,10,13H2,1,3H3
InChIKeyJVPYXSWGOSEVEW-UHFFFAOYSA-N
MW401.30 g/mol
LogP5.73
Rot. Bonds6

About butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate

butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate (PubChem CID 175844994) has the molecular formula C20H21BrN2O2 and a molecular weight of 401.30 g/mol. Its IUPAC name is butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate.

Molecular Properties

Compound Namebutyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate
PubChem CID175844994
Molecular FormulaC20H21BrN2O2
Molecular Weight401.30 g/mol
Exact Mass400.08
IUPAC Namebutyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate
SMILESC=C(C#N)CN(C(=O)OCCCC)c1c(C)ccc2ccc(Br)cc12
InChIInChI=1S/C20H21BrN2O2/c1-4-5-10-25-20(24)23(13-14(2)12-22)19-15(3)6-7-16-8-9-17(21)11-18(16)19/h6-9,11H,2,4-5,10,13H2,1,3H3
InChIKeyJVPYXSWGOSEVEW-UHFFFAOYSA-N
XLogP5.73
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.30
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate?
The IUPAC name of butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate (CID 175844994) is butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate.
What is the SMILES notation for butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate?
The canonical SMILES for butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate is C=C(C#N)CN(C(=O)OCCCC)c1c(C)ccc2ccc(Br)cc12.
What is the InChIKey of butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate?
The InChIKey is JVPYXSWGOSEVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2/c1-4-5-10-25-20(24)23(13-14(2)12-22)19-15(3)6-7-16-8-9-17(21)11-18(16)19/h6-9,11H,2,4-5,10,13H2,1,3H3.
What are the key properties of butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate?
butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate has a molecular weight of 401.30 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-(7-bromo-2-methylnaphthalen-1-yl)-N-(2-cyanoprop-2-enyl)carbamate is sourced from PubChem (CID 175844994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).